ZINC 12

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ZINC Item

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22705200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.30	15.91	-17.91	1	5	0	60	469.035	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	15.84	-45.29	0	5	-1	61	468.027	5	↓ MOL2 SDF SMILES Flexibase

22705204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.30	15.91	-17.84	1	5	0	60	469.035	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	15.84	-45.07	0	5	-1	61	468.027	5	↓ MOL2 SDF SMILES Flexibase

22711790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-6,6-dimethyl-9-(2-nitrophenyl)-2-(p-tolylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1 (9R)-6,6-dimethyl-9-(2-nitrophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	17.33	-24.24	1	8	0	106	475.574	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	16.37	-52.12	0	8	-1	107	474.566	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.81	-12.29	1	6	0	68	368.433	4	↓ MOL2 SDF SMILES Flexibase

22711793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-6,6-dimethyl-9-(2-nitrophenyl)-2-(p-tolylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1 (9S)-6,6-dimethyl-9-(2-nitrophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	16.6	-26.8	1	8	0	106	475.574	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	16.22	-51.43	0	8	-1	107	474.566	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	5.13	-19.31	1	7	0	79	377.466	5	↓ MOL2 SDF SMILES Flexibase

22712996

Analogs

20850922
20850926

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(3-ethoxy-4-hydroxy-phenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[ (9R)-2-benzylsulfanyl-9-(3-ethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	13.42	-18.44	2	7	0	89	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	13.37	-43.87	1	7	-1	91	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713000

Analogs

20850922
20850926

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(3-ethoxy-4-hydroxy-phenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[ (9S)-2-benzylsulfanyl-9-(3-ethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	13.42	-18.36	2	7	0	89	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	13.37	-43.6	1	7	-1	91	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713004

Analogs

20850305
20850308

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-2-benzylsulfanyl-9-(2,3-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	14.59	-21.59	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	14.34	-49.99	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713008

Analogs

20850305
20850308

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-2-benzylsulfanyl-9-(2,3-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	14.73	-20.93	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	15.51	-48.18	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-2-benzylsulfanyl-9-(2,4-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	14.07	-20.21	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.5	-45.85	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(2,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-2-benzylsulfanyl-9-(2,4-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	14.07	-19.8	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.52	-45.34	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-2-benzylsulfanyl-9-(2,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	14.06	-19.81	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.48	-48.76	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(2,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-2-benzylsulfanyl-9-(2,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	14.06	-19.62	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.49	-48.16	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22714382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b (9R)-9-(2-nitrophenyl)-2-[(4-nit…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	15.7	-31.1	1	11	0	151	478.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	15.46	-49.77	0	11	-1	153	477.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	3.73	-14.64	1	6	0	68	292.335	4	↓ MOL2 SDF SMILES Flexibase

22714386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b (9S)-9-(2-nitrophenyl)-2-[(4-nit…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	16.43	-29.87	1	11	0	151	478.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	15.46	-50.07	0	11	-1	153	477.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.19	-11.67	1	5	0	59	372.509	6	↓ MOL2 SDF SMILES Flexibase

22715637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-ethylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tri (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.43	17.25	-16.73	1	5	0	60	479.049	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.61	17.17	-46.19	0	5	-1	61	478.041	5	↓ MOL2 SDF SMILES Flexibase

22715641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-ethylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tri (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.43	17.25	-17.02	1	5	0	60	479.049	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.61	17.17	-46.27	0	5	-1	61	478.041	5	↓ MOL2 SDF SMILES Flexibase

22716055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(4-hydroxy-3-methoxy-phenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]t (9R)-9-(4-hydroxy-3-methoxy-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	12.31	-23.47	2	10	0	135	479.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	12.24	-42.58	1	10	-1	137	478.51	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	13.16	-72.09	1	10	-1	138	478.51	6	↓ MOL2 SDF SMILES Flexibase

22716059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(4-hydroxy-3-methoxy-phenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]t (9S)-9-(4-hydroxy-3-methoxy-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	12.31	-23.18	2	10	0	135	479.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	12.24	-42.32	1	10	-1	137	478.51	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	11.85	-42.35	1	10	-1	137	478.51	6	↓ MOL2 SDF SMILES Flexibase

22740365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dihydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2 (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	10.87	-20.03	3	7	0	100	482.993	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	10.76	-45.93	2	7	-1	102	481.985	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	11.76	-72.51	2	7	-1	103	481.985	4	↓ MOL2 SDF SMILES Flexibase

22740368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dihydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2 (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	10.87	-20.41	3	7	0	100	482.993	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	10.76	-46.05	2	7	-1	102	481.985	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	11.75	-71.16	2	7	-1	103	481.985	4	↓ MOL2 SDF SMILES Flexibase

22740381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(2,3-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazol (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	14.24	-22.72	1	7	0	78	482.993	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	15.06	-49.87	0	7	-1	80	481.985	6	↓ MOL2 SDF SMILES Flexibase

22740385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(2,3-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazol (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	14.12	-23.47	1	7	0	78	482.993	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	13.75	-52	0	7	-1	80	481.985	6	↓ MOL2 SDF SMILES Flexibase

22742850

Analogs

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Popular Name: (9S)-9-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tr (9S)-9-(2-chlorophenyl)-2-[(2-ch…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	16.21	-18.27	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	15.89	-46.25	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742854

Analogs

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Popular Name: (9R)-9-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tr (9R)-9-(2-chlorophenyl)-2-[(2-ch…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	16.21	-18.17	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	14.72	-44.3	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742858

Analogs

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Popular Name: (9R)-9-(3-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tr (9R)-9-(3-chlorophenyl)-2-[(2-ch…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	16.32	-17.17	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	16.21	-42.73	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742861

Analogs

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Popular Name: (9S)-9-(3-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tr (9S)-9-(3-chlorophenyl)-2-[(2-ch…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	16.32	-17.08	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	16.2	-42.76	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742864

Analogs

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Popular Name: (9R)-9-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tr (9R)-9-(4-chlorophenyl)-2-[(2-ch…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.20	16.33	-15.54	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	16.22	-40.99	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tr (9S)-9-(4-chlorophenyl)-2-[(2-ch…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.20	16.33	-15.36	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	16.21	-41.03	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742872

Analogs

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Popular Name: (9S)-2-benzylsulfanyl-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]q (9S)-2-benzylsulfanyl-9-(2,4-dic…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	16.29	-15.95	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	15.97	-40.36	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]q (9R)-2-benzylsulfanyl-9-(2,4-dic…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	16.29	-15.57	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	14.8	-38.28	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742879

Analogs

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Popular Name: (9R)-2-benzylsulfanyl-9-(3,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]q (9R)-2-benzylsulfanyl-9-(3,4-dic…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	16.35	-15.51	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	16.24	-37.58	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22742883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(3,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]q (9S)-2-benzylsulfanyl-9-(3,4-dic…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	16.35	-15.28	1	5	0	60	485.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	16.23	-37.46	0	5	-1	61	484.432	4	↓ MOL2 SDF SMILES Flexibase

22744791

Analogs

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Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,5-difluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2, (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.78	15.94	-15.12	1	5	0	60	486.975	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.95	15.84	-40.02	0	5	-1	61	485.967	4	↓ MOL2 SDF SMILES Flexibase

22744795

Analogs

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Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,5-difluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2, (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.78	15.95	-15.04	1	5	0	60	486.975	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.95	15.83	-39.99	0	5	-1	61	485.967	4	↓ MOL2 SDF SMILES Flexibase

22745835

Analogs

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Popular Name: (9R)-2-benzylsulfanyl-9-(4-diethylaminophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b (9R)-2-benzylsulfanyl-9-(4-dieth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.74	17.67	-16.63	1	6	0	63	487.673	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.74	17.78	-33.14	2	6	0	64	488.681	7	↓ MOL2 SDF SMILES Flexibase

22745839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(4-diethylaminophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b (9S)-2-benzylsulfanyl-9-(4-dieth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.74	17.67	-16.91	1	6	0	63	487.673	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.74	17.79	-34.05	2	6	0	64	488.681	7	↓ MOL2 SDF SMILES Flexibase

22750082

Analogs

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Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	15.82	-17.3	1	5	0	60	491.831	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	15.48	-41.96	0	5	-1	61	490.823	4	↓ MOL2 SDF SMILES Flexibase

22750086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	15.81	-17.61	1	5	0	60	491.831	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	15.48	-42.02	0	5	-1	61	490.823	4	↓ MOL2 SDF SMILES Flexibase

22750090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	15.87	-17.02	1	5	0	60	491.831	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	15.75	-39.18	0	5	-1	61	490.823	4	↓ MOL2 SDF SMILES Flexibase

22750094

Analogs

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Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	15.87	-17.19	1	5	0	60	491.831	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	15.74	-39.39	0	5	-1	61	490.823	4	↓ MOL2 SDF SMILES Flexibase

22751468

Analogs

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Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-isopropylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4 (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.03	17.73	-16.54	1	5	0	60	493.076	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.21	17.66	-46.12	0	5	-1	61	492.068	5	↓ MOL2 SDF SMILES Flexibase

22751471

Analogs

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Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-isopropylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4 (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.03	17.74	-16.87	1	5	0	60	493.076	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.21	17.66	-46.23	0	5	-1	61	492.068	5	↓ MOL2 SDF SMILES Flexibase

22751846

Analogs

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Popular Name: (9R)-9-(2,3-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9R)-9-(2,3-dimethoxyphenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	14.53	-25.91	1	10	0	124	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	15.34	-46.98	0	10	-1	126	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.14	-17.56	1	7	0	77	430.888	4	↓ MOL2 SDF SMILES Flexibase

22751852

Analogs

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Popular Name: (9S)-9-(2,3-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9S)-9-(2,3-dimethoxyphenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	14.41	-25.98	1	10	0	124	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	14.04	-48.51	0	10	-1	126	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	9.98	-13.81	1	6	0	76	420.509	6	↓ MOL2 SDF SMILES Flexibase

22751859

Analogs

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Popular Name: (9R)-9-(2,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9R)-9-(2,4-dimethoxyphenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	13.87	-24.57	1	10	0	124	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	13.38	-47.19	0	10	-1	126	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.53	-15.5	2	7	0	88	431.492	5	↓ MOL2 SDF SMILES Flexibase

22751865

Analogs

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Popular Name: (9S)-9-(2,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9S)-9-(2,4-dimethoxyphenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	13.88	-24.63	1	10	0	124	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	13.4	-47.3	0	10	-1	126	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.3	-10.6	1	5	0	59	358.463	3	↓ MOL2 SDF SMILES Flexibase

22751869

Analogs

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Popular Name: (9R)-9-(3-ethoxy-4-hydroxy-phenyl)-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]tr (9R)-9-(3-ethoxy-4-hydroxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	13.24	-24.62	2	10	0	135	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	13.16	-46.3	1	10	-1	137	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6.1	-15.79	2	7	0	92	391.427	3	↓ MOL2 SDF SMILES Flexibase

22751877

Analogs

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Popular Name: (9S)-9-(3-ethoxy-4-hydroxy-phenyl)-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]tr (9S)-9-(3-ethoxy-4-hydroxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	13.23	-24.26	2	10	0	135	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	12.77	-45.63	1	10	-1	137	492.537	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	13.16	-45.92	1	10	-1	137	492.537	7	↓ MOL2 SDF SMILES Flexibase

22751886

Analogs

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Popular Name: (9R)-9-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9R)-9-(3,4-dimethoxyphenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	14.39	-25.22	1	10	0	124	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	14.31	-46.73	0	10	-1	126	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	7.61	-19.41	2	7	0	88	443.931	6	↓ MOL2 SDF SMILES Flexibase

22751893

Analogs

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Popular Name: (9S)-9-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo (9S)-9-(3,4-dimethoxyphenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	14.38	-25.22	1	10	0	124	493.545	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	14.31	-46.92	0	10	-1	126	492.537	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.4	-9.22	1	6	0	72	348.786	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110786
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 110786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110786&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "110786"        

    });
</script>

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