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ZINC Item

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18957379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]ace 2-[[5-(4-ethoxyphenyl)-4-(2-fluo…

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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	13.2	-17.32	1	6	0	69	480.54	9	↓ MOL2 SDF SMILES Flexibase

18971017

Analogs

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Popular Name: N-[(4-dimethylaminophenyl)methyl]-N-methyl-2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acet N-[(4-dimethylaminophenyl)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)	5.07	15.99	-15.09	0	6	0	54	471.63	8	↓ MOL2 SDF SMILES Flexibase

18971020

Analogs

10200797

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(2-fluorophenyl)methyl]-N-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)	5.08	15.48	-12.58	0	5	0	51	446.551	7	↓ MOL2 SDF SMILES Flexibase

18973313

Analogs

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Popular Name: N-[(4-dimethylaminophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-me N-[(4-dimethylaminophenyl)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)	4.65	14.61	-17.18	0	7	0	63	487.629	9	↓ MOL2 SDF SMILES Flexibase

18973314

Analogs

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Popular Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acet N-ethyl-N-[(3-fluorophenyl)methy…

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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)	5.07	15.22	-13.89	0	6	0	60	476.577	9	↓ MOL2 SDF SMILES Flexibase

18975034

Analogs

39747370

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]ac 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)	4.88	12.36	-13.85	1	7	0	78	492.576	10	↓ MOL2 SDF SMILES Flexibase

18976098

Analogs

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Popular Name: 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]ac 2-[[4-(4-ethoxyphenyl)-5-(3-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)	4.85	12.37	-14.68	1	7	0	78	492.576	10	↓ MOL2 SDF SMILES Flexibase

36112445

Analogs

33736037

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Popular Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide 2-[(4,5-diphenyl-1,2,4-triazol-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)	5.14	13.79	-15.07	1	5	0	60	468.504	8	↓ MOL2 SDF SMILES Flexibase

22660268

Analogs

39747370
39766298
10135987

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-ac N-[(3-fluorophenyl)methyl]-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)	4.71	14.38	-13.69	0	6	0	60	462.55	8	↓ MOL2 SDF SMILES Flexibase

22667476

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl N-[(3-fluorophenyl)methyl]-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)	5.11	15.3	-16.51	0	6	0	60	476.577	8	↓ MOL2 SDF SMILES Flexibase

22667485

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]- N-[(3-fluorophenyl)methyl]-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)	4.72	13.92	-16.26	0	7	0	69	492.576	9	↓ MOL2 SDF SMILES Flexibase

22667605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-ac N-[(3-fluorophenyl)methyl]-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)	4.69	14.35	-15.61	0	6	0	60	462.55	8	↓ MOL2 SDF SMILES Flexibase

36640641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamid N-[(3-methoxyphenyl)methyl]-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)	4.81	12.09	-14.69	1	7	0	78	474.586	9	↓ MOL2 SDF SMILES Flexibase

22706822

Analogs

16725189
16725191

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.42	13.72	-14.83	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22706825

Analogs

16725189
16725191

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.42	13.7	-15.02	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22706828

Analogs

16725189
16725191

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.42	13.71	-15.06	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22706832

Analogs

16725189
16725191

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.42	13.7	-14.85	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22715480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfany (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.82	14.61	-17.2	1	6	0	69	490.604	8	↓ MOL2 SDF SMILES Flexibase

22715484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfany (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.82	14.6	-17.42	1	6	0	69	490.604	8	↓ MOL2 SDF SMILES Flexibase

22715488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfany (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.82	14.6	-17.42	1	6	0	69	490.604	8	↓ MOL2 SDF SMILES Flexibase

22715492

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfany (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.82	14.61	-17.37	1	6	0	69	490.604	8	↓ MOL2 SDF SMILES Flexibase

22715724

Analogs

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Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.39	13.68	-16.69	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22715728

Analogs

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Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.39	13.68	-16.7	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22715731

Analogs

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Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.39	13.72	-15.72	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

22715735

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]p (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.39	13.68	-16.57	1	6	0	69	476.577	8	↓ MOL2 SDF SMILES Flexibase

13266481

Analogs

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Popular Name: 4-[[[2-[[4,5-bis(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoic 4-[[[2-[[4,5-bis(p-tolyl)-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)	5.08	13.79	-59.65	1	7	-1	100	471.562	8	↓ MOL2 SDF SMILES Flexibase

14575124

Analogs

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Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ace N-[(1R)-1-(3,4-difluorophenyl)et…

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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	13.83	-13.86	1	5	0	60	468.504	7	↓ MOL2 SDF SMILES Flexibase

14575125

Analogs

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ace N-[(1S)-1-(3,4-difluorophenyl)et…

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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	13.81	-14.63	1	5	0	60	468.504	7	↓ MOL2 SDF SMILES Flexibase

14575136

Analogs

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Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[(1R)-1-(3,4-difluorophenyl)et…

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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	13.74	-15.44	1	5	0	60	450.514	7	↓ MOL2 SDF SMILES Flexibase

14575137

Analogs

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[(1S)-1-(3,4-difluorophenyl)et…

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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	13.74	-16.02	1	5	0	60	450.514	7	↓ MOL2 SDF SMILES Flexibase

16859888

Analogs

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Popular Name: (2S)-2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)meth (2S)-2-[[4-(4-chlorophenyl)-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)	5.49	13.61	-14.08	1	6	0	69	496.995	8	↓ MOL2 SDF SMILES Flexibase

16859889

Analogs

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Popular Name: (2R)-2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)meth (2R)-2-[[4-(4-chlorophenyl)-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)	5.49	13.61	-14.2	1	6	0	69	496.995	8	↓ MOL2 SDF SMILES Flexibase

16859947

Analogs

21123289
21123292
21673874
21673877

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Popular Name: (2S)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)propa (2S)-2-[[5-(2-methoxyphenyl)-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)	5.15	12.99	-15.04	1	7	0	78	488.613	9	↓ MOL2 SDF SMILES Flexibase

16859948

Analogs

21123289
21123292
21673874
21673877

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)propa (2R)-2-[[5-(2-methoxyphenyl)-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)	5.15	12.99	-15.06	1	7	0	78	488.613	9	↓ MOL2 SDF SMILES Flexibase

16860796

Analogs

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Popular Name: (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamid (2R)-N-[(3,4-dimethoxyphenyl)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)	4.73	13.36	-15.96	1	7	0	78	488.613	9	↓ MOL2 SDF SMILES Flexibase

16860797

Analogs

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Popular Name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamid (2S)-N-[(3,4-dimethoxyphenyl)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)	4.73	13.37	-15.83	1	7	0	78	488.613	9	↓ MOL2 SDF SMILES Flexibase

16860798

Analogs

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Popular Name: (2R)-N-[(2-methoxyphenyl)methyl]-2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2R)-N-[(2-methoxyphenyl)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)	5.09	13.5	-13.75	1	6	0	69	458.587	8	↓ MOL2 SDF SMILES Flexibase

16860799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-methoxyphenyl)methyl]-2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2S)-N-[(2-methoxyphenyl)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)	5.09	13.52	-13.55	1	6	0	69	458.587	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44139
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 = 44139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44139&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": "44139"        

    });
</script>

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