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ZINC Item

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5781698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol 5-(4-chlorophenyl)-4-(4-ethoxyph…

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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)	4.67	10.78	-45.63	0	4	-1	40	330.82	4	↓ MOL2 SDF SMILES Flexibase

8009822

Analogs

4211452
4212861
3250702

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-isopropylphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-acetamide 2-[[4-(2-isopropylphenyl)-5-(4-m…

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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	2.87	-14.13	0	6	0	60	410.543	7	↓ MOL2 SDF SMILES Flexibase

8009823

Analogs

4209105
4211454

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(2-isopropylphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile 4-[[4-(2-isopropylphenyl)-5-(4-m…

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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	4.55	-15.46	0	5	0	63	392.528	8	↓ MOL2 SDF SMILES Flexibase

18970432

Analogs

25047207

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 4-[[4-(4-chlorophenyl)-5-(2-meth…

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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	12.13	-17.36	0	5	0	57	387.892	7	↓ MOL2 SDF SMILES Flexibase

18970449

Analogs

25047214

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butylsulfanyl-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole 3-butylsulfanyl-5-(2-methoxyphen…

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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)	5.27	11.8	-12.53	0	5	0	49	369.49	8	↓ MOL2 SDF SMILES Flexibase

18970450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 4-[[5-(2-methoxyphenyl)-4-(4-met…

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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)	3.65	10.9	-18.72	0	6	0	66	383.473	8	↓ MOL2 SDF SMILES Flexibase

18970470

Analogs

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Popular Name: N-[(1S)-1,5-dimethylhexyl]-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]a N-[(1S)-1,5-dimethylhexyl]-2-[[5…

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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)	5.70	13.23	-15.78	1	7	0	78	482.65	12	↓ MOL2 SDF SMILES Flexibase

18970471

Analogs

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Popular Name: N-[(1R)-1,5-dimethylhexyl]-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]a N-[(1R)-1,5-dimethylhexyl]-2-[[5…

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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)	5.70	13.24	-15.79	1	7	0	78	482.65	12	↓ MOL2 SDF SMILES Flexibase

18970472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,4-dimethylpentyl]-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl] N-[(1S)-1,4-dimethylpentyl]-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)	5.19	12.45	-15.81	1	7	0	78	468.623	11	↓ MOL2 SDF SMILES Flexibase

18970473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,4-dimethylpentyl]-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl] N-[(1R)-1,4-dimethylpentyl]-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)	5.19	12.45	-15.86	1	7	0	78	468.623	11	↓ MOL2 SDF SMILES Flexibase

18970474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]aceta N-(3-isopropoxypropyl)-2-[[5-(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)	3.93	10.16	-16.29	1	8	0	88	470.595	12	↓ MOL2 SDF SMILES Flexibase

18972609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(4-chlorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 4-[[5-(4-chlorophenyl)-4-(p-toly…

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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	13.28	-13.93	0	4	0	48	371.893	6	↓ MOL2 SDF SMILES Flexibase

18972619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-chlorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-isopropoxypropyl)acetamide 2-[[5-(4-chlorophenyl)-4-(p-toly…

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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)	4.99	12.51	-11.61	1	6	0	69	459.015	10	↓ MOL2 SDF SMILES Flexibase

18973310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 4-[[5-(3-methoxyphenyl)-4-phenyl…

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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)	3.62	11.38	-16.82	0	5	0	57	353.447	7	↓ MOL2 SDF SMILES Flexibase

18973325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynyl-acetamide 2-[[5-(3-methoxyphenyl)-4-phenyl…

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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)	3.07	9.61	-13.84	1	6	0	69	378.457	7	↓ MOL2 SDF SMILES Flexibase

18973345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentyl-acetamide 2-[[5-(3-methoxyphenyl)-4-phenyl…

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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)	4.85	11.42	-13.75	1	6	0	69	410.543	10	↓ MOL2 SDF SMILES Flexibase

18973346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(3-isopropoxypropyl)-2-[[5-(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)	3.90	10.64	-14.43	1	7	0	78	440.569	11	↓ MOL2 SDF SMILES Flexibase

11811815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-(4-chlorophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide 3-[[4-(4-chlorophenyl)-5-(4-tert…

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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)	5.15	-0.14	-15.81	2	5	0	74	414.962	7	↓ MOL2 SDF SMILES Flexibase

18982499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-oxo-2-(prop-2-ynylamino)ethyl] [2-oxo-2-(prop-2-ynylamino)ethyl]

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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)	3.06	12.08	-15.36	1	7	0	86	424.457	9	↓ MOL2 SDF SMILES Flexibase

53395377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide (2S)-2-[[2-[(4,5-diphenyl-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)	2.50	6.77	-16.9	3	7	0	103	381.461	7	↓ MOL2 SDF SMILES Flexibase

53395378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide (2R)-2-[[2-[(4,5-diphenyl-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)	2.50	6.77	-16.96	3	7	0	103	381.461	7	↓ MOL2 SDF SMILES Flexibase

19999644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-phenyl-1,2,4-triazol-3-yl)aniline 3-(4-phenyl-1,2,4-triazol-3-yl)a…

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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)	1.90	7.99	-12.16	2	4	0	57	236.278	2	↓ MOL2 SDF SMILES Flexibase

20003274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-phenyl-1,2,4-triazol-4-yl)phenol 4-(3-phenyl-1,2,4-triazol-4-yl)p…

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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)	2.37	7.27	-13.75	1	4	0	51	237.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	8.04	-40.32	0	4	-1	54	236.254	2	↓ MOL2 SDF SMILES Flexibase

20891680

Analogs

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Popular Name: 1-[[4-(3-chloro-4-fluoro-phenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one 1-[[4-(3-chloro-4-fluoro-phenyl)…

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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)	5.58	13.01	-10.56	0	4	0	48	430.719	5	↓ MOL2 SDF SMILES Flexibase

20891750

Analogs

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Popular Name: 3-[5-acetonylsulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethyl-benzenesulfonamide 3-[5-acetonylsulfanyl-4-(2,6-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)	3.83	11.01	-19.23	0	7	0	85	444.582	7	↓ MOL2 SDF SMILES Flexibase

20891787

Analogs

22145487
22145490

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one 1-[[5-(4-bromophenyl)-4-(4-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)	4.56	12.18	-10.59	0	5	0	57	432.343	7	↓ MOL2 SDF SMILES Flexibase

20894109

Analogs

20894112

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Popular Name: (2R)-2-[[5-(4-chlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)pr (2R)-2-[[5-(4-chlorophenyl)-4-(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)	4.77	12.54	-19.98	2	7	0	89	457.987	6	↓ MOL2 SDF SMILES Flexibase

20894112

Analogs

20894109

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Popular Name: (2S)-2-[[5-(4-chlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)pr (2S)-2-[[5-(4-chlorophenyl)-4-(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)	4.77	12.54	-20.07	2	7	0	89	457.987	6	↓ MOL2 SDF SMILES Flexibase

20894124

Analogs

20894127

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2S)-2-[[5-(2,4-dichlorophenyl)-…

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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)	5.35	11.48	-12.92	2	5	0	74	435.38	6	↓ MOL2 SDF SMILES Flexibase

20894127

Analogs

20894124

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2R)-2-[[5-(2,4-dichlorophenyl)-…

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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)	5.35	11.48	-12.84	2	5	0	74	435.38	6	↓ MOL2 SDF SMILES Flexibase

20894823

Analogs

20894826

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-propanamide (2S)-2-[[5-(4-bromophenyl)-4-(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)	3.75	9.26	-23.9	3	8	0	112	490.383	7	↓ MOL2 SDF SMILES Flexibase

20894826

Analogs

20894823

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-propanamide (2R)-2-[[5-(4-bromophenyl)-4-(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)	3.75	9.26	-23.85	3	8	0	112	490.383	7	↓ MOL2 SDF SMILES Flexibase

20894910

Analogs

20894913

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Popular Name: (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2R)-2-[[5-[3-(dimethylsulfamoyl…

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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)	2.32	6.14	-19.73	2	8	0	111	449.533	7	↓ MOL2 SDF SMILES Flexibase

20894913

Analogs

20894910

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Popular Name: (2S)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2S)-2-[[5-[3-(dimethylsulfamoyl…

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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)	2.32	6.17	-20.32	2	8	0	111	449.533	7	↓ MOL2 SDF SMILES Flexibase

36213369

Analogs

3399823

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Popular Name: 2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acet 2-[[4-(4-ethoxyphenyl)-5-(4-meth…

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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)	4.29	9.78	-12.67	1	7	0	78	466.485	10	↓ MOL2 SDF SMILES Flexibase

36335688

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-5-phenyl-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-5-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)	3.67	10.46	-52.77	0	4	-1	34	295.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	10.34	-11.05	1	4	0	37	296.399	3	↓ MOL2 SDF SMILES Flexibase

21548709

Analogs

25424190

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Popular Name: (E)-3-amino-2-[2-[[5-(4-chlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2 (E)-3-amino-2-[2-[[5-(4-chloroph…

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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)	4.96	13.54	-16.92	2	6	0	98	451.983	7	↓ MOL2 SDF SMILES Flexibase

12536952

Analogs

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Popular Name: 1-tert-butyl-4-(4-chlorophenyl)-3-phenyl-1,2,4-triazol-1-ium 1-tert-butyl-4-(4-chlorophenyl)-…

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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)	1.24	13.98	-27.11	0	3	1	22	312.824	3	↓ MOL2 SDF SMILES Flexibase

12537302

Analogs

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Popular Name: 3-[4-(2,6-dimethylphenyl)-5-(3-hydroxypropylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethyl-benzenesulfon 3-[4-(2,6-dimethylphenyl)-5-(3-h…

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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)	3.92	8.37	-18.04	1	7	0	88	446.598	8	↓ MOL2 SDF SMILES Flexibase

36640329

Analogs

3301392
10135982
15275337

Draw Identity 99% 90% 80% 70%

Popular Name: N-(tert-butylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(tert-butylcarbamoyl)-2-[[5-(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)	3.77	10.31	-21.04	2	8	0	98	439.541	7	↓ MOL2 SDF SMILES Flexibase

36640340

Analogs

36640644
3399823

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide 2-[[5-(4-methoxyphenyl)-4-phenyl…

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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)	3.86	9.52	-13.05	1	6	0	69	422.432	8	↓ MOL2 SDF SMILES Flexibase

36640613

Analogs

2623930

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-fluorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide 2-[[5-(2-fluorophenyl)-4-(p-toly…

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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)	4.36	11.14	-15.45	1	5	0	60	424.423	7	↓ MOL2 SDF SMILES Flexibase

36640644

Analogs

36640340
3399823

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide 2-[[5-(4-methoxyphenyl)-4-(p-tol…

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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)	4.31	10.23	-12.91	1	6	0	69	436.459	8	↓ MOL2 SDF SMILES Flexibase

22715721

Analogs

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Popular Name: N,N-diethyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide N,N-diethyl-4-[[5-(3-methoxyphen…

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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)	4.44	13.72	-15.74	0	6	0	60	424.57	10	↓ MOL2 SDF SMILES Flexibase

61421787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-ethanamine 2-[[5-(4-methoxyphenyl)-4-phenyl…

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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)	3.85	12.01	-42.27	1	5	1	44	355.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	9.52	-10.65	0	5	0	43	354.479	7	↓ MOL2 SDF SMILES Flexibase

13684733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-2H-1,2,4-triazole-3-thione 4-(2-chlorophenyl)-5-(3,4-dimeth…

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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)	4.05	9.96	-51.99	0	5	-1	49	346.819	4	↓ MOL2 SDF SMILES Flexibase

2347639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methoxyphenyl)-5-(4-propoxyphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide 4-(2-methoxyphenyl)-5-(4-propoxy…

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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	10.52	-55.45	0	5	-1	49	340.428	6	↓ MOL2 SDF SMILES Flexibase

2576638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chloro-2,5-dimethoxy-phenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-thiolate 4-(4-chloro-2,5-dimethoxy-phenyl…

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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	10.01	-44.09	0	8	-1	95	391.816	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	10.16	-16.77	1	8	0	98	392.824	5	↓ MOL2 SDF SMILES Flexibase

2791385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,4-dimethoxyphenyl)-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazole-3-thiolate 4-(2,4-dimethoxyphenyl)-5-[3-(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)	5.05	9.48	-53.1	0	6	-1	58	428.387	7	↓ MOL2 SDF SMILES Flexibase

2791623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-chloro-4-fluoro-phenyl)-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazole-3-thiolate 4-(3-chloro-4-fluoro-phenyl)-5-[…

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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	10.98	-41.71	0	4	-1	40	420.77	5	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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