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ZINC Item

Suppliers, Protomers, & Similar Substances

10505244

Analogs

1260236

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 3,5-dichloro-N-[[(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)amino]thioxomethyl]- benzamide, 3,5-dichloro-N-[[(3-c…

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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)	4.95	-0.02	-11.38	2	4	0	64	410.351	4	↓ MOL2 SDF SMILES Flexibase

10505258

Analogs

14005034

Draw Identity 99% 90% 80% 70%

Popular Name: benzo[b]thiophene-3-carboxylic acid, 2-[[[(3,5-dichlorobenzoyl)amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, methyl ester benzo[b]thiophene-3-carboxylic 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)	5.02	-0.33	-13.8	2	5	0	67	443.377	6	↓ MOL2 SDF SMILES Flexibase

10505262

Analogs

2277810

Draw Identity 99% 90% 80% 70%

Popular Name: benzo[b]thiophene-3-carboxylic acid, 2-[[[(3,5-dichlorobenzoyl)amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, ethyl ester benzo[b]thiophene-3-carboxylic 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)	5.40	-0.36	-13.49	2	5	0	67	457.404	7	↓ MOL2 SDF SMILES Flexibase

10505265

Analogs

14005038

Draw Identity 99% 90% 80% 70%

Popular Name: benzo[b]thiophene-3-carboxamide, 2-[[[(3,5-dichlorobenzoyl)amino]thioxomethyl]amino]-4,5,6,7-tetrahydro- benzo[b]thiophene-3-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	-4.35	-15.57	4	5	0	84	428.366	5	↓ MOL2 SDF SMILES Flexibase

22704775

Analogs

14276444
14276446

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioyl]benzam 5-bromo-2-chloro-N-[[(6R)-3-cyan…

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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)	5.55	11.91	-15.44	2	4	0	65	468.829	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.59	11.91	-15.43	2	4	0	67	468.829	3	↓ MOL2 SDF SMILES Flexibase

22704779

Analogs

14276444
14276446

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-chloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioyl]benzam 5-bromo-2-chloro-N-[[(6S)-3-cyan…

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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)	5.55	11.91	-15.44	2	4	0	65	468.829	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.59	11.91	-15.43	2	4	0	67	468.829	3	↓ MOL2 SDF SMILES Flexibase

22708073

Analogs

8896507
8896510
8896555
17101820

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[(3,5-dichloro-4-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophen (6S)-2-[(3,5-dichloro-4-methoxy-…

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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)	4.47	7.51	-22.23	4	6	0	93	472.419	6	↓ MOL2 SDF SMILES Flexibase

22708076

Analogs

8896507
8896510
8896555
17101820

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[(3,5-dichloro-4-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophen (6R)-2-[(3,5-dichloro-4-methoxy-…

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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)	4.47	7.51	-22.14	4	6	0	93	472.419	6	↓ MOL2 SDF SMILES Flexibase

22708080

Analogs

14276560
14276561

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[(3,5-dichloro-2-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophen (6S)-2-[(3,5-dichloro-2-methoxy-…

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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	8.5	-22.04	4	6	0	93	472.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	8.5	-22.04	4	6	0	95	472.419	5	↓ MOL2 SDF SMILES Flexibase

22708083

Analogs

14276560
14276561

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[(3,5-dichloro-2-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophen (6R)-2-[(3,5-dichloro-2-methoxy-…

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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	8.51	-22.12	4	6	0	93	472.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	8.51	-22.12	4	6	0	95	472.419	5	↓ MOL2 SDF SMILES Flexibase

22712000

Analogs

8831597
8831596
17098524

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-tert-butyl-2-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-ca (6S)-6-tert-butyl-2-[(2,6-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)	4.55	7.02	-24.96	4	7	0	103	475.636	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.02	-24.96	4	7	0	105	475.636	7	↓ MOL2 SDF SMILES Flexibase

22712004

Analogs

8831597
8831596
17098524

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-tert-butyl-2-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-ca (6R)-6-tert-butyl-2-[(2,6-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)	4.55	7.02	-24.95	4	7	0	103	475.636	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.02	-24.95	4	7	0	105	475.636	7	↓ MOL2 SDF SMILES Flexibase

22714310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioyl]-4-ethoxy-benza 3-bromo-N-[[(6S)-3-cyano-6-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)	5.31	11.7	-15.69	2	5	0	74	478.437	6	↓ MOL2 SDF SMILES Flexibase

22714314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioyl]-4-ethoxy-benza 3-bromo-N-[[(6R)-3-cyano-6-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)	5.31	11.69	-15.66	2	5	0	74	478.437	6	↓ MOL2 SDF SMILES Flexibase

22718126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioyl]-3-iodo-benzamide N-[[(6R)-3-cyano-6-methyl-4,5,6,…

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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)	5.20	11.87	-18.27	2	4	0	65	481.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	11.87	-18.27	2	4	0	67	481.384	3	↓ MOL2 SDF SMILES Flexibase

22718130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioyl]-3-iodo-benzamide N-[[(6S)-3-cyano-6-methyl-4,5,6,…

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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)	5.20	11.86	-18.27	2	4	0	65	481.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	11.86	-18.27	2	4	0	67	481.384	3	↓ MOL2 SDF SMILES Flexibase

22739224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[(3-bromo-4-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-c (6S)-2-[(3-bromo-4-methoxy-benzo…

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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)	4.00	6.97	-26.77	4	6	0	93	482.425	6	↓ MOL2 SDF SMILES Flexibase

22739228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[(3-bromo-4-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-c (6R)-2-[(3-bromo-4-methoxy-benzo…

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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)	4.00	6.99	-21.82	4	6	0	93	482.425	6	↓ MOL2 SDF SMILES Flexibase

22739232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[(5-bromo-2-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-c (6S)-2-[(5-bromo-2-methoxy-benzo…

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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)	4.54	8.04	-23.22	4	6	0	93	482.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	8.04	-23.22	4	6	0	95	482.425	5	↓ MOL2 SDF SMILES Flexibase

22739236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[(5-bromo-2-methoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-c (6R)-2-[(5-bromo-2-methoxy-benzo…

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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)	4.54	8.04	-23.2	4	6	0	93	482.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	8.04	-23.2	4	6	0	95	482.425	5	↓ MOL2 SDF SMILES Flexibase

22744760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[(5-bromo-2-chloro-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-ca (6R)-2-[(5-bromo-2-chloro-benzoy…

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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)	4.62	8.13	-21.58	4	5	0	84	486.844	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	8.13	-21.58	4	5	0	86	486.844	4	↓ MOL2 SDF SMILES Flexibase

22744764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[(5-bromo-2-chloro-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-ca (6S)-2-[(5-bromo-2-chloro-benzoy…

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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)	4.62	8.12	-21.6	4	5	0	84	486.844	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	8.12	-21.6	4	5	0	86	486.844	4	↓ MOL2 SDF SMILES Flexibase

22755961

Analogs

16692128

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[(3-bromo-4-ethoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-ca (6S)-2-[(3-bromo-4-ethoxy-benzoy…

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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)	4.37	7.91	-21.57	4	6	0	93	496.452	7	↓ MOL2 SDF SMILES Flexibase

22755966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[(3-bromo-4-ethoxy-benzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-ca (6R)-2-[(3-bromo-4-ethoxy-benzoy…

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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)	4.37	7.92	-21.57	4	6	0	93	496.452	7	↓ MOL2 SDF SMILES Flexibase

14012411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, N-[[(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)amino]thioxomethyl]-4-ethoxy- benzamide, N-[[(3-cyano-4,5,6,7-…

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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)	4.09	10.43	-13.67	2	5	0	74	385.514	6	↓ MOL2 SDF SMILES Flexibase

14012422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzo[b]thiophene-3-carboxylic acid, 2-[[[(4-ethoxybenzoyl)amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, methyl ester benzo[b]thiophene-3-carboxylic 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)	4.17	10.8	-16.34	2	6	0	77	418.54	8	↓ MOL2 SDF SMILES Flexibase

14012424

Analogs

14274138
1171411

Draw Identity 99% 90% 80% 70%

Popular Name: benzo[b]thiophene-3-carboxylic acid, 2-[[[(4-ethoxybenzoyl)amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, ethyl ester benzo[b]thiophene-3-carboxylic 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)	4.55	11.72	-16.1	2	6	0	77	432.567	9	↓ MOL2 SDF SMILES Flexibase

14012432

Analogs

16480371

Draw Identity 99% 90% 80% 70%

Popular Name: benzo[b]thiophene-3-carboxamide, 2-[[[(4-ethoxybenzoyl)amino]thioxomethyl]amino]-4,5,6,7-tetrahydro- benzo[b]thiophene-3-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	6.7	-18.18	4	6	0	93	403.529	7	↓ MOL2 SDF SMILES Flexibase

2797508

Analogs

2109162

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-[({[2-chloro-5-(methylsulfanyl)benzoyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-[({[2-chloro-5-(methyls…

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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)	4.78	12.58	-15.31	2	5	0	67	455.026	7	↓ MOL2 SDF SMILES Flexibase

2801645

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Popular Name: N-[2-chloro-5-(methylsulfanyl)benzoyl]-N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)thiourea N-[2-chloro-5-(methylsulfanyl)be…

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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	1.15	-12.5	1	2	0	64	436.027	4	↓ MOL2 SDF SMILES Flexibase

2801646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-chloro-5-(methylsulfanyl)benzoyl]-N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)thiourea N-[2-chloro-5-(methylsulfanyl)be…

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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	1.15	-12.49	1	2	0	64	436.027	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9041
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 = 9041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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    });
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