ZINC 12

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)	-0.64	3.03	-57.91	4	5	1	79	255.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	2.64	-13.44	3	5	0	77	254.359	6	↓ MOL2 SDF SMILES Flexibase

19865147

Analogs

19865144

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Popular Name: (2S)-1-amino-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (2S)-1-amino-3-[(4,5-dicycloprop…

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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)	-0.64	3.06	-57.98	4	5	1	79	255.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	2.47	-12.93	3	5	0	77	254.359	6	↓ MOL2 SDF SMILES Flexibase

19865152

Analogs

19865155

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Popular Name: (2R)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylamino-propan-2-ol (2R)-1-[(4,5-dicyclopropyl-1,2,4…

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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)	0.34	4.79	-45.72	3	5	1	68	269.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.22	-13.42	2	5	0	63	268.386	7	↓ MOL2 SDF SMILES Flexibase

19865155

Analogs

19865152

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Popular Name: (2S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylamino-propan-2-ol (2S)-1-[(4,5-dicyclopropyl-1,2,4…

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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)	0.34	4.81	-45.45	3	5	1	68	269.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.31	-12.16	2	5	0	63	268.386	7	↓ MOL2 SDF SMILES Flexibase

53591395

Analogs

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Popular Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-dimethylbutyl)acetamide 2-[(4,5-dicyclopropyl-1,2,4-tria…

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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)	2.28	8.85	-12.48	1	5	0	60	322.478	8	↓ MOL2 SDF SMILES Flexibase

53613883

Analogs

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Popular Name: N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine N-[2-[(4,5-dicyclopropyl-1,2,4-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)	2.07	9.69	-45.89	2	4	1	47	281.449	9	↓ MOL2 SDF SMILES Flexibase

53613887

Analogs

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Popular Name: (2R)-N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-2-amine (2R)-N-[2-[(4,5-dicyclopropyl-1,…

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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)	2.19	9.49	-42.4	2	4	1	47	281.449	8	↓ MOL2 SDF SMILES Flexibase

53613890

Analogs

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Popular Name: (2S)-N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-2-amine (2S)-N-[2-[(4,5-dicyclopropyl-1,…

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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)	2.19	9.49	-42.42	2	4	1	47	281.449	8	↓ MOL2 SDF SMILES Flexibase

53613893

Analogs

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Popular Name: (2S)-N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-methoxy-propan-2-amine (2S)-N-[2-[(4,5-dicyclopropyl-1,…

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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)	1.30	7.88	-43.04	2	5	1	57	297.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	6.64	-11.89	1	5	0	52	296.44	9	↓ MOL2 SDF SMILES Flexibase

53613896

Analogs

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Popular Name: (2R)-N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-methoxy-propan-2-amine (2R)-N-[2-[(4,5-dicyclopropyl-1,…

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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)	1.30	7.89	-43.08	2	5	1	57	297.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	6.66	-11.31	1	5	0	52	296.44	9	↓ MOL2 SDF SMILES Flexibase

53613905

Analogs

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Popular Name: (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine (2S)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	0.98	8.03	-45.01	2	5	1	57	297.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	6.62	-12.16	1	5	0	52	296.44	9	↓ MOL2 SDF SMILES Flexibase

53613908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine (2R)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	0.98	8.05	-44.82	2	5	1	57	297.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	6.75	-11.02	1	5	0	52	296.44	9	↓ MOL2 SDF SMILES Flexibase

53613910

Analogs

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Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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)	2.53	9.83	-40.99	2	4	1	47	295.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	8.61	-9.81	1	4	0	43	294.468	7	↓ MOL2 SDF SMILES Flexibase

53613913

Analogs

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Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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)	2.53	9.85	-41.13	2	4	1	47	295.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	8.74	-9.27	1	4	0	43	294.468	7	↓ MOL2 SDF SMILES Flexibase

53613915

Analogs

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Popular Name: (2S)-N-allyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (2S)-N-allyl-2-[(4,5-dicycloprop…

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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)	1.64	9.46	-45.22	2	4	1	47	279.433	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	8.08	-10.17	1	4	0	43	278.425	8	↓ MOL2 SDF SMILES Flexibase

53613919

Analogs

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Popular Name: (2R)-N-allyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (2R)-N-allyl-2-[(4,5-dicycloprop…

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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)	1.64	9.48	-45.34	2	4	1	47	279.433	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	8.22	-9.64	1	4	0	43	278.425	8	↓ MOL2 SDF SMILES Flexibase

53613921

Analogs

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Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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)	2.12	10.37	-45.17	2	4	1	47	295.476	8	↓ MOL2 SDF SMILES Flexibase

53613924

Analogs

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Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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)	2.12	10.34	-45.15	2	4	1	47	295.476	8	↓ MOL2 SDF SMILES Flexibase

53613928

Analogs

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Popular Name: (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-propan-1-amine (2R)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	1.87	9.66	-45.43	2	4	1	47	281.449	8	↓ MOL2 SDF SMILES Flexibase

53613931

Analogs

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Popular Name: (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-propan-1-amine (2S)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	1.87	9.65	-45.29	2	4	1	47	281.449	8	↓ MOL2 SDF SMILES Flexibase

53613933

Analogs

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Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methyl-butan-2-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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)	3.03	10.36	-41.66	2	4	1	47	309.503	8	↓ MOL2 SDF SMILES Flexibase

53613936

Analogs

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Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methyl-butan-2-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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)	3.03	10.33	-41.58	2	4	1	47	309.503	8	↓ MOL2 SDF SMILES Flexibase

53613939

Analogs

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Popular Name: (2R)-N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]butan-2-amine (2R)-N-[(2R)-2-[(4,5-dicycloprop…

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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)	2.55	10.24	-42.63	2	4	1	47	295.476	8	↓ MOL2 SDF SMILES Flexibase

53613941

Analogs

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Popular Name: (2S)-N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]butan-2-amine (2S)-N-[(2R)-2-[(4,5-dicycloprop…

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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)	2.55	10.24	-42.43	2	4	1	47	295.476	8	↓ MOL2 SDF SMILES Flexibase

53613944

Analogs

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Popular Name: (2R)-N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]butan-2-amine (2R)-N-[(2S)-2-[(4,5-dicycloprop…

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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)	2.55	10.23	-42.3	2	4	1	47	295.476	8	↓ MOL2 SDF SMILES Flexibase

53613947

Analogs

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Popular Name: (2S)-N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]butan-2-amine (2S)-N-[(2S)-2-[(4,5-dicycloprop…

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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)	2.55	10.22	-42.52	2	4	1	47	295.476	8	↓ MOL2 SDF SMILES Flexibase

53613950

Analogs

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Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-3-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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)	3.09	10.86	-42.79	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613954

Analogs

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Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-3-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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)	3.09	10.84	-43.01	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613957

Analogs

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Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-1-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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)	2.94	11.23	-46.7	2	4	1	47	309.503	10	↓ MOL2 SDF SMILES Flexibase

53613960

Analogs

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Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-1-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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)	2.94	11.21	-46.56	2	4	1	47	309.503	10	↓ MOL2 SDF SMILES Flexibase

53613963

Analogs

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Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]butan-1-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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)	2.43	10.45	-46.3	2	4	1	47	295.476	9	↓ MOL2 SDF SMILES Flexibase

53613966

Analogs

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Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]butan-1-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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)	2.43	10.43	-46.14	2	4	1	47	295.476	9	↓ MOL2 SDF SMILES Flexibase

53613969

Analogs

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Popular Name: (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propan-1-amine (2S)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	1.25	8.72	-48.63	2	5	1	57	311.475	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	7.37	-11.5	1	5	0	52	310.467	10	↓ MOL2 SDF SMILES Flexibase

53613972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propan-1-amine (2R)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	1.25	8.74	-48.8	2	5	1	57	311.475	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	7.52	-11.01	1	5	0	52	310.467	10	↓ MOL2 SDF SMILES Flexibase

53613974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-methyl-butan-1-amine N-[(2R)-2-[(4,5-dicyclopropyl-1,…

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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	10.95	-46.84	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-methyl-butan-1-amine N-[(2S)-2-[(4,5-dicyclopropyl-1,…

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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	10.93	-46.73	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-2-amine (2R)-N-[(2R)-2-[(4,5-dicycloprop…

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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)	3.11	11	-43.65	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-2-amine (2S)-N-[(2R)-2-[(4,5-dicycloprop…

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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)	3.11	11	-43.34	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-2-amine (2R)-N-[(2S)-2-[(4,5-dicycloprop…

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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)	3.11	10.99	-43.22	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]pentan-2-amine (2S)-N-[(2S)-2-[(4,5-dicycloprop…

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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)	3.11	11	-43.53	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53613994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynyl-propan-1-amine (2S)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	1.15	8.02	-11.7	1	4	0	43	276.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	9.4	-47.34	2	4	1	47	277.417	7	↓ MOL2 SDF SMILES Flexibase

53613997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynyl-propan-1-amine (2R)-2-[(4,5-dicyclopropyl-1,2,4…

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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)	1.15	8.16	-11.08	1	4	0	43	276.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	9.42	-47.39	2	4	1	47	277.417	7	↓ MOL2 SDF SMILES Flexibase

53614000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-butan-1-amine 4-[(4,5-dicyclopropyl-1,2,4-tria…

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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)	2.05	10.47	-46.08	2	4	1	47	295.476	10	↓ MOL2 SDF SMILES Flexibase

53614002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-butan-1-amine 4-[(4,5-dicyclopropyl-1,2,4-tria…

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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)	2.20	10.24	-44.01	2	4	1	47	295.476	9	↓ MOL2 SDF SMILES Flexibase

53614009

Analogs

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Popular Name: N-tert-butyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine N-tert-butyl-4-[(4,5-dicycloprop…

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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	10.68	-42.8	2	4	1	47	309.503	9	↓ MOL2 SDF SMILES Flexibase

53614012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-isobutyl-butan-1-amine 4-[(4,5-dicyclopropyl-1,2,4-tria…

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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)	2.29	11.16	-46.17	2	4	1	47	309.503	10	↓ MOL2 SDF SMILES Flexibase

53614016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine 4-[(4,5-dicyclopropyl-1,2,4-tria…

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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)	1.16	8.85	-45.43	2	5	1	57	311.475	11	↓ MOL2 SDF SMILES Flexibase

53614019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-2-amine (2R)-N-[2-[(4,5-dicyclopropyl-1,…

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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)	2.75	10.25	-43.49	2	4	1	47	295.476	9	↓ MOL2 SDF SMILES Flexibase

53614022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-2-amine (2S)-N-[2-[(4,5-dicyclopropyl-1,…

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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)	2.75	10.26	-43.52	2	4	1	47	295.476	9	↓ MOL2 SDF SMILES Flexibase

53614024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methyl-butan-1-amine N-[2-[(4,5-dicyclopropyl-1,2,4-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)	2.28	10.19	-46.43	2	4	1	47	295.476	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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