ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

4890585

Analogs

4890602

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione 3-(4-chlorophenyl)-1,4-diazaspir…

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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)	4.59	6.26	-5.07	1	2	0	26	278.808	1	↓ MOL2 SDF SMILES Flexibase

4890596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione 3-(4-chlorophenyl)-1,4-diazaspir…

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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)	4.08	5.52	-5.41	1	2	0	26	264.781	1	↓ MOL2 SDF SMILES Flexibase

4890602

Analogs

4890585

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-1,4-diazaspiro[4.6]undec-1-ene-3-thione 2-(4-chlorophenyl)-1,4-diazaspir…

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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)	4.14	-4.37	-6.02	1	2	0	24	292.835	1	↓ MOL2 SDF SMILES Flexibase

4890607

Analogs

4890619
4891239
4883288

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-2,2-dimethyl-2,3-dihydro-4H-imidazole-4-thione 5-(4-chlorophenyl)-2,2-dimethyl-…

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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)	2.31	4.2	-6.21	1	2	0	26	238.743	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.31	-25.43	1	2	0	26	238.743	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.43	-37.39	0	2	-1	25	237.735	1	↓ MOL2 SDF SMILES Flexibase

4890611

Analogs

4890619

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione 3-(4-fluorophenyl)-1,4-diazaspir…

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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)	3.12	-3.74	-7.05	1	2	0	24	262.353	1	↓ MOL2 SDF SMILES Flexibase

4890615

Analogs

4890619

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione 3-(4-fluorophenyl)-1,4-diazaspir…

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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)	3.63	-3.48	-6.31	1	2	0	24	276.38	1	↓ MOL2 SDF SMILES Flexibase

4890648

Analogs

4890656

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-8-tert-butyl-1,4-diazaspiro[4.5]dec-1-ene-3-thione 2-(3-fluorophenyl)-8-tert-butyl-…

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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)	4.20	-2.46	-6.24	1	2	0	24	318.461	2	↓ MOL2 SDF SMILES Flexibase

4890653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-1-ene-3-thione 2-(3-fluorophenyl)-1,4-diazaspir…

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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)	2.59	-3.99	-9.13	1	2	0	24	248.326	1	↓ MOL2 SDF SMILES Flexibase

4890656

Analogs

4890648

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-1-ene-3-thione 2-(3-fluorophenyl)-8-methyl-1,4-…

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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	6.49	-6.02	1	2	0	26	276.38	1	↓ MOL2 SDF SMILES Flexibase

4890974

Analogs

4890980

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-2-methyl-4-phenyl-5-thioxo-imidazol-1-yl)-(4-fluorophenyl)-methanone (2-ethyl-2-methyl-4-phenyl-5-thi…

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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)	2.71	-0.88	-12.39	0	3	0	32	340.423	3	↓ MOL2 SDF SMILES Flexibase

4890980

Analogs

4890974

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-2-methyl-4-phenyl-5-thioxo-imidazol-1-yl)-(4-fluorophenyl)-methanone (2-ethyl-2-methyl-4-phenyl-5-thi…

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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)	2.71	-1.25	-12.6	0	3	0	32	340.423	3	↓ MOL2 SDF SMILES Flexibase

4890984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[2-(3-fluorophenyl)-3-thioxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]-methanone (4-fluorophenyl)-[2-(3-fluorophe…

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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)	4.57	-0.35	-13.15	0	3	0	32	398.478	2	↓ MOL2 SDF SMILES Flexibase

4890989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[3-(3-fluorophenyl)-8-methyl-2-thioxo-1,4-diazaspiro[4.5]dec-3-en-1-yl]-methanone (4-fluorophenyl)-[3-(3-fluorophe…

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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)	3.84	-0.27	-3.28	0	3	0	32	398.478	2	↓ MOL2 SDF SMILES Flexibase

4890994

Analogs

4891636

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-(3-phenyl-8-tert-butyl-2-thioxo-1,4-diazaspiro[4.5]dec-3-en-1-yl)-methanone (4-fluorophenyl)-(3-phenyl-8-ter…

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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)	5.03	0.25	-3.96	0	3	0	32	422.569	3	↓ MOL2 SDF SMILES Flexibase

4890998

Analogs

4891627
45932918

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-(2-phenyl-3-thioxo-1,4-diazaspiro[4.5]dec-1-en-4-yl)-methanone (4-fluorophenyl)-(2-phenyl-3-thi…

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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)	3.93	-1.65	-7.44	0	3	0	32	366.461	2	↓ MOL2 SDF SMILES Flexibase

4891006

Analogs

4891608

Draw Identity 99% 90% 80% 70%

Popular Name: (2,2-dimethyl-4-phenyl-5-thioxo-imidazol-1-yl)-(4-fluorophenyl)-methanone (2,2-dimethyl-4-phenyl-5-thioxo-…

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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)	1.65	-1.2	-13.3	0	3	0	32	326.396	2	↓ MOL2 SDF SMILES Flexibase

4891014

Analogs

4891619
45932896

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-(2-phenyl-3-thioxo-1,4-diazaspiro[4.4]non-1-en-4-yl)-methanone (4-fluorophenyl)-(2-phenyl-3-thi…

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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)	3.42	-1.78	-12.02	0	3	0	32	352.434	2	↓ MOL2 SDF SMILES Flexibase

4891017

Analogs

4891950

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-(2,2-dimethyl-4-phenyl-5-thioxo-imidazol-1-yl)-methanone (4-chlorophenyl)-(2,2-dimethyl-4…

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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)	2.16	-2.08	-12.89	0	3	0	32	342.851	2	↓ MOL2 SDF SMILES Flexibase

4891024

Analogs

45932645

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-(2-phenyl-3-thioxo-1,4-diazaspiro[4.4]non-1-en-4-yl)-methanone (4-chlorophenyl)-(2-phenyl-3-thi…

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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)	3.94	-2.66	-11.75	0	3	0	32	368.889	2	↓ MOL2 SDF SMILES Flexibase

4891030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-[2-(3-fluorophenyl)-3-thioxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]-methanone (4-chlorophenyl)-[2-(3-fluorophe…

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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)	5.09	-1.22	-9.65	0	3	0	32	414.933	2	↓ MOL2 SDF SMILES Flexibase

4891036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-[3-(3-fluorophenyl)-8-methyl-2-thioxo-1,4-diazaspiro[4.5]dec-3-en-1-yl]-methanone (4-chlorophenyl)-[3-(3-fluorophe…

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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)	4.35	-1.16	-2.92	0	3	0	32	414.933	2	↓ MOL2 SDF SMILES Flexibase

4891044

Analogs

4892063

Draw Identity 99% 90% 80% 70%

Popular Name: (2,2-dimethyl-4-phenyl-5-thioxo-imidazol-1-yl)-(3,4,5-trimethoxyphenyl)-methanone (2,2-dimethyl-4-phenyl-5-thioxo-…

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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)	1.11	-0.7	-8.67	0	6	0	60	398.484	5	↓ MOL2 SDF SMILES Flexibase

4891048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione 3-(4-bromophenyl)-1,4-diazaspiro…

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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)	4.72	6.36	-5.02	1	2	0	26	323.259	1	↓ MOL2 SDF SMILES Flexibase

4891053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-1-ene-3-thione 2-(4-bromophenyl)-8-methyl-1,4-d…

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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	-4.88	-6.65	1	2	0	24	337.286	1	↓ MOL2 SDF SMILES Flexibase

4891062

Analogs

4891239
4883288
4890619

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-bromophenyl)-2,2-dimethyl-2,3-dihydro-4H-imidazole-4-thione 5-(4-bromophenyl)-2,2-dimethyl-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)	2.44	4.31	-6.18	1	2	0	26	283.194	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.42	-25.35	1	2	0	26	283.194	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.53	-37.25	0	2	-1	25	282.186	1	↓ MOL2 SDF SMILES Flexibase

4891065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-1,4-diazaspiro[4.4]non-1-ene-3-thione 2-(4-bromophenyl)-1,4-diazaspiro…

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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)	3.26	-5.49	-6.48	1	2	0	24	309.232	1	↓ MOL2 SDF SMILES Flexibase

4891071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-1,4-diazaspiro[4.6]undec-1-ene-3-thione 2-(4-bromophenyl)-1,4-diazaspiro…

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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)	4.27	-4.98	-5.96	1	2	0	24	337.286	1	↓ MOL2 SDF SMILES Flexibase

4891079

Analogs

4890619

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dichlorophenyl)-2,2-dimethyl-3H-imidazole-4-thione 5-(3,4-dichlorophenyl)-2,2-dimet…

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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)	1.96	-4.55	-8.87	1	2	0	24	273.188	1	↓ MOL2 SDF SMILES Flexibase

4891084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-1,4-diazaspiro[4.4]non-1-ene-3-thione 2-(3,4-dichlorophenyl)-1,4-diaza…

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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)	3.74	-5.01	-7.69	1	2	0	24	299.226	1	↓ MOL2 SDF SMILES Flexibase

4891087

Analogs

4891105

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-1,4-diazaspiro[4.5]dec-1-ene-3-thione 2-(3,4-dichlorophenyl)-1,4-diaza…

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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	-4.76	-7.97	1	2	0	24	313.253	1	↓ MOL2 SDF SMILES Flexibase

4891096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-1-ene-3-thione 2-(3,4-dichlorophenyl)-8-methyl-…

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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	-4.4	-7.27	1	2	0	24	327.28	1	↓ MOL2 SDF SMILES Flexibase

4891105

Analogs

4891087

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-1,4-diazaspiro[4.6]undec-1-ene-3-thione 2-(3,4-dichlorophenyl)-1,4-diaza…

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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)	4.75	-4.49	-5.49	1	2	0	24	327.28	1	↓ MOL2 SDF SMILES Flexibase

4891170

Analogs

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Popular Name: 2-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.5]dec-1-ene-3-thione 2-(3,5-dimethoxyphenyl)-1,4-diaz…

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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)	3.00	-4.46	-10.04	1	4	0	42	304.415	3	↓ MOL2 SDF SMILES Flexibase

67172585

Analogs

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Popular Name: tert-butyl 2-(3-fluorophenyl)-3-thioxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate tert-butyl 2-(3-fluorophenyl)-3-…

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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)	2.65	6.6	-9.79	1	5	0	54	363.458	3	↓ MOL2 SDF SMILES Flexibase

67172593

Analogs

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Popular Name: tert-butyl 2-(3-chlorophenyl)-3-thioxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate tert-butyl 2-(3-chlorophenyl)-3-…

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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)	3.16	7.04	-9.42	1	5	0	54	379.913	3	↓ MOL2 SDF SMILES Flexibase

67172594

Analogs

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Popular Name: tert-butyl 2-(3-methoxyphenyl)-3-thioxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate tert-butyl 2-(3-methoxyphenyl)-3…

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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)	2.54	5.83	-10.91	1	6	0	63	375.494	4	↓ MOL2 SDF SMILES Flexibase

67172595

Analogs

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Popular Name: tert-butyl 2-(4-bromophenyl)-3-thioxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate tert-butyl 2-(4-bromophenyl)-3-t…

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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)	3.32	7.15	-9.45	1	5	0	54	424.364	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 249713
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 = 249713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=249713&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": "249713"        

    });
</script>

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