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ZINC Item

Suppliers, Protomers, & Similar Substances

13128702

Analogs

4145690
4146012
4186102
4186436
4212115

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	6.59	15.34	-12.76	0	6	0	70	453.951	7	↓ MOL2 SDF SMILES Flexibase

13253762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(2-chlorophenyl)-4-(2,5-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.00	14.06	-64.51	0	6	-1	84	438.916	6	↓ MOL2 SDF SMILES Flexibase

13253882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-ethoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(4-ethoxyphenyl)-5-(m-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)	4.98	13.05	-61.38	0	7	-1	93	434.497	8	↓ MOL2 SDF SMILES Flexibase

13253955

Analogs

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Popular Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-chlorophenyl)-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)	4.80	12.64	-59.11	0	6	-1	84	410.862	6	↓ MOL2 SDF SMILES Flexibase

13254151

Analogs

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Popular Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-tert-butylphenyl)-4-phe…

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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)	5.83	15.4	-59.74	0	6	-1	84	432.525	7	↓ MOL2 SDF SMILES Flexibase

13254610

Analogs

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Popular Name: 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxyl 2-[[4-(2-fluorophenyl)-5-(3,4,5-…

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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)	4.08	11.4	-64.01	0	9	-1	112	484.485	9	↓ MOL2 SDF SMILES Flexibase

13255189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-chlorophenyl)-4-(m-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)	5.43	13.3	-59.36	0	6	-1	84	424.889	6	↓ MOL2 SDF SMILES Flexibase

13255231

Analogs

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Popular Name: 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carb 2-[[5-(4-methoxyphenyl)-4-[3-(tr…

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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)	5.26	12.44	-63.68	0	7	-1	93	474.44	8	↓ MOL2 SDF SMILES Flexibase

13255979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(2-chlorophenyl)-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)	5.08	12.82	-70.25	0	6	-1	84	428.852	6	↓ MOL2 SDF SMILES Flexibase

13255991

Analogs

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Popular Name: 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carbo 2-[[5-(2-chlorophenyl)-4-[3-(tri…

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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)	5.83	13.78	-62.12	0	6	-1	84	478.859	7	↓ MOL2 SDF SMILES Flexibase

13255999

Analogs

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Popular Name: 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(2-chlorophenyl)-4-(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)	4.81	12.06	-63.11	0	7	-1	93	440.888	7	↓ MOL2 SDF SMILES Flexibase

13256200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-chlorophenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carbo 2-[[5-(3-chlorophenyl)-4-[2-(tri…

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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)	5.83	13.28	-68.87	0	6	-1	84	478.859	7	↓ MOL2 SDF SMILES Flexibase

13256214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(5-chloro-2-methoxy-phenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carbo 2-[[4-(5-chloro-2-methoxy-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)	5.86	12.57	-62.55	0	7	-1	93	475.333	7	↓ MOL2 SDF SMILES Flexibase

13256222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-chloro-4-methoxy-phenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(3-chloro-4-methoxy-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)	4.99	11.95	-61.22	0	7	-1	93	440.888	7	↓ MOL2 SDF SMILES Flexibase

13256236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(2-fluorophenyl)-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)	4.50	11.57	-67.58	0	7	-1	93	424.433	7	↓ MOL2 SDF SMILES Flexibase

13256647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(4-chlorophenyl)-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)	4.83	11.96	-59.1	0	7	-1	93	440.888	7	↓ MOL2 SDF SMILES Flexibase

13261309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4,5-bis(4-fluorophenyl)-1,2,…

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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)	4.45	12.27	-55.87	0	6	-1	84	412.397	6	↓ MOL2 SDF SMILES Flexibase

13408069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(2,4-dichlorophenyl)-4-phe…

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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)	5.40	13.27	-58.92	0	6	-1	84	445.307	6	↓ MOL2 SDF SMILES Flexibase

13410282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4,5-bis(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4,5-bis(p-tolyl)-1,2,4-triaz…

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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)	5.02	13.49	-61.61	0	6	-1	84	404.471	6	↓ MOL2 SDF SMILES Flexibase

13410318

Analogs

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Popular Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-chlorophenyl)-4-(4-etho…

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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)	5.23	12.89	-58.09	0	7	-1	93	454.915	8	↓ MOL2 SDF SMILES Flexibase

13411903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(3,4-dimethylphenyl)-5-phe…

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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)	5.16	13.35	-62.59	0	6	-1	84	404.471	6	↓ MOL2 SDF SMILES Flexibase

13411983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(4-fluorophenyl)-5-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)	4.28	12.2	-58.51	0	6	-1	84	394.407	6	↓ MOL2 SDF SMILES Flexibase

13412366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(2,4-difluorophenyl)-5-phe…

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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	12.34	-63.18	0	6	-1	84	412.397	6	↓ MOL2 SDF SMILES Flexibase

13412636

Analogs

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Popular Name: 2-[[5-(4-chlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-chlorophenyl)-4-(2-isop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.00	14.82	-60.55	0	6	-1	84	452.943	7	↓ MOL2 SDF SMILES Flexibase

13412680

Analogs

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Popular Name: 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-bromophenyl)-4-(3,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.18	14.1	-58.65	0	6	-1	84	483.367	6	↓ MOL2 SDF SMILES Flexibase

13412683

Analogs

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Popular Name: 2-[[4-(3-chloro-4-fluoro-phenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-ca 2-[[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)	6.39	13.84	-53.64	0	6	-1	84	497.742	6	↓ MOL2 SDF SMILES Flexibase

13412693

Analogs

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Popular Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic 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)	4.12	12.12	-62.45	0	6	-1	84	376.417	6	↓ MOL2 SDF SMILES Flexibase

13412702

Analogs

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Popular Name: 2-[[4-(3-chloro-4-methyl-phenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carbox 2-[[4-(3-chloro-4-methyl-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)	6.06	13.73	-57.86	0	6	-1	84	459.334	6	↓ MOL2 SDF SMILES Flexibase

13412718

Analogs

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Popular Name: 2-[[4-(2-isopropylphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 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)	5.38	13.6	-63.67	0	7	-1	93	448.524	8	↓ MOL2 SDF SMILES Flexibase

13412793

Analogs

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Popular Name: 2-[[5-(4-chlorophenyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(4-chlorophenyl)-4-(o-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)	5.41	13.46	-59.26	0	6	-1	84	424.889	6	↓ MOL2 SDF SMILES Flexibase

13413204

Analogs

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Popular Name: 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 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)	4.18	11.43	-61.42	0	7	-1	93	406.443	7	↓ MOL2 SDF SMILES Flexibase

13414827

Analogs

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Popular Name: 2-[[5-(2-fluorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 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)	4.68	13.02	-66.19	0	6	-1	84	408.434	6	↓ MOL2 SDF SMILES Flexibase

13415140

Analogs

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Popular Name: 2-[[5-(4-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 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)	4.63	12.11	-61.02	0	7	-1	93	420.47	7	↓ MOL2 SDF SMILES Flexibase

13415304

Analogs

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Popular Name: 2-[[4-(2,5-dimethoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(2,5-dimethoxyphenyl)-5-(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)	5.03	11.52	-68.08	0	8	-1	102	450.496	8	↓ MOL2 SDF SMILES Flexibase

13415501

Analogs

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Popular Name: 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-[3-(dimethylsulfamoyl)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)	4.05	10.75	-67.43	0	9	-1	121	497.578	8	↓ MOL2 SDF SMILES Flexibase

13415564

Analogs

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Popular Name: 2-[[4-(2-isopropylphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[4-(2-isopropylphenyl)-5-(p-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)	5.77	14.98	-63.84	0	6	-1	84	432.525	7	↓ MOL2 SDF SMILES Flexibase

13415779

Analogs

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Popular Name: 2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(3-chlorophenyl)-4-(4-etho…

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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)	5.21	12.84	-59.91	0	7	-1	93	454.915	8	↓ MOL2 SDF SMILES Flexibase

13415789

Analogs

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Popular Name: 2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(3-chlorophenyl)-4-(2,5-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.02	14.13	-61.4	0	6	-1	84	438.916	6	↓ MOL2 SDF SMILES Flexibase

13415799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[5-(2-chlorophenyl)-4-(4-etho…

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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)	5.18	12.99	-62.82	0	7	-1	93	454.915	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116246
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 = 116246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116246&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": "116246"        

    });
</script>

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