ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

11991224

Analogs

11991225
5183113
5183115

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)	4.60	1.23	-16.31	1	8	0	103	454.552	6	↓ MOL2 SDF SMILES Flexibase

11991225

Analogs

5183113
5183115

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)	4.60	1.23	-16.34	1	8	0	103	454.552	6	↓ MOL2 SDF SMILES Flexibase

11991233

Analogs

11991234
9206836
9206840

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]ethyl]isoindoline-1,3- 2-[2-[(7R)-7-methyl-4-oxo-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)	3.53	-0.17	-13.91	0	7	0	87	394.456	3	↓ MOL2 SDF SMILES Flexibase

11991234

Analogs

11991233
9206836
9206840

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]ethyl]isoindoline-1,3- 2-[2-[(7S)-7-methyl-4-oxo-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)	3.53	-0.17	-13.87	0	7	0	87	394.456	3	↓ MOL2 SDF SMILES Flexibase

11991239

Analogs

5183215

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)	2.80	-0.08	-23.76	1	8	0	103	398.444	5	↓ MOL2 SDF SMILES Flexibase

11991241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)ethyl]isoindoline-1,3-dione 2-[2-(4-oxo-5,6,7,8-tetrahydrobe…

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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	-0.56	-14.16	0	7	0	87	380.429	3	↓ MOL2 SDF SMILES Flexibase

11991242

Analogs

1331958
1331965

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-2-(4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)acetamide N-(4-dimethylaminophenyl)-2-(4-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	-1.16	-16.95	1	7	0	80	383.477	4	↓ MOL2 SDF SMILES Flexibase

1784818

Analogs

1331972

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetohydrazide 2-[(7S)-4-keto-7-methyl-5,6,7,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.02	-6.07	-16.48	3	7	0	102	293.352	2	↓ MOL2 SDF SMILES Flexibase

1784819

Analogs

1331972

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetohydrazide 2-[(7R)-4-keto-7-methyl-5,6,7,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.02	-6.11	-15.79	3	7	0	102	293.352	2	↓ MOL2 SDF SMILES Flexibase

1784820

Analogs

1944979
1944980
1945017

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetyl]amino]-5-phen 2-[[2-[(7S)-4-keto-7-methyl-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)	3.58	-3.61	-17.13	3	8	0	119	479.587	5	↓ MOL2 SDF SMILES Flexibase

1784822

Analogs

1944979
1944980
1945017

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetyl]amino]-5-phen 2-[[2-[(7R)-4-keto-7-methyl-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)	3.58	-3.61	-17.09	3	8	0	119	479.587	5	↓ MOL2 SDF SMILES Flexibase

1784824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenz N-(3-cyano-5,6-dihydro-4H-cyclop…

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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)	3.25	-0.38	-14.09	1	7	0	100	425.539	3	↓ MOL2 SDF SMILES Flexibase

1784825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenz N-(3-cyano-5,6-dihydro-4H-cyclop…

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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)	3.25	-0.38	-14.07	1	7	0	100	425.539	3	↓ MOL2 SDF SMILES Flexibase

1784827

Analogs

5183042
5183044
31946122

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N,N-dipropyl-acetamide 2-[(7S)-4-keto-7-methyl-5,6,7,8-…

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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)	3.43	0.71	-14.51	0	6	0	68	362.499	6	↓ MOL2 SDF SMILES Flexibase

1784828

Analogs

5183042
5183044

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N,N-dipropyl-acetamide 2-[(7R)-4-keto-7-methyl-5,6,7,8-…

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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)	3.43	0.68	-14.16	0	6	0	68	362.499	6	↓ MOL2 SDF SMILES Flexibase

1784830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-(2-methoxyethyl)aceta 2-[(7S)-4-keto-7-methyl-5,6,7,8-…

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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)	1.41	-2.44	-15.34	1	7	0	86	336.417	5	↓ MOL2 SDF SMILES Flexibase

1784831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-(2-methoxyethyl)aceta 2-[(7R)-4-keto-7-methyl-5,6,7,8-…

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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)	1.41	-2.47	-15	1	7	0	86	336.417	5	↓ MOL2 SDF SMILES Flexibase

1784832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetamide N-butyl-2-[(7S)-4-keto-7-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)	2.87	-1.57	-14.52	1	6	0	76	334.445	5	↓ MOL2 SDF SMILES Flexibase

1784833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetamide N-butyl-2-[(7R)-4-keto-7-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)	2.87	-1.61	-14.22	1	6	0	76	334.445	5	↓ MOL2 SDF SMILES Flexibase

1784834

Analogs

1331870
1331871

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3 (7S)-3-[2-(3,4-dihydro-2H-quinol…

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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)	3.88	-0.01	-17.06	0	6	0	68	394.5	2	↓ MOL2 SDF SMILES Flexibase

1784835

Analogs

1331870
1331871

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3 (7R)-3-[2-(3,4-dihydro-2H-quinol…

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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)	3.88	-0.01	-17.03	0	6	0	68	394.5	2	↓ MOL2 SDF SMILES Flexibase

1784837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetamide N-isobutyl-2-[(7S)-4-keto-7-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)	2.55	-1.2	-14.35	1	6	0	76	334.445	4	↓ MOL2 SDF SMILES Flexibase

1784838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetamide N-isobutyl-2-[(7R)-4-keto-7-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)	2.55	-1.23	-14.08	1	6	0	76	334.445	4	↓ MOL2 SDF SMILES Flexibase

1784841

Analogs

1331945
1331948

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-[(1R)-1-methylpropyl] 2-[(7S)-4-keto-7-methyl-5,6,7,8-…

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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)	2.64	-0.93	-14.35	1	6	0	76	334.445	4	↓ MOL2 SDF SMILES Flexibase

1784843

Analogs

1331945
1331948

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-[(1S)-1-methylpropyl] 2-[(7S)-4-keto-7-methyl-5,6,7,8-…

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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)	2.64	-0.89	-14.62	1	6	0	76	334.445	4	↓ MOL2 SDF SMILES Flexibase

1784844

Analogs

1331945
1331948

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-[(1R)-1-methylpropyl] 2-[(7R)-4-keto-7-methyl-5,6,7,8-…

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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)	2.64	-0.93	-14.34	1	6	0	76	334.445	4	↓ MOL2 SDF SMILES Flexibase

1784846

Analogs

1331945
1331948

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-[(1S)-1-methylpropyl] 2-[(7R)-4-keto-7-methyl-5,6,7,8-…

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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)	2.64	-0.89	-14.64	1	6	0	76	334.445	4	↓ MOL2 SDF SMILES Flexibase

1784847

Analogs

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Popular Name: N-(2,3-dichlorophenyl)-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]a N-(2,3-dichlorophenyl)-2-[(7S)-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)	4.38	-0.94	-12.61	1	6	0	76	423.325	3	↓ MOL2 SDF SMILES Flexibase

1784849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]a N-(2,3-dichlorophenyl)-2-[(7R)-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)	4.38	-0.96	-12.59	1	6	0	76	423.325	3	↓ MOL2 SDF SMILES Flexibase

1784851

Analogs

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Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 N-(3-cyano-5,6-dihydro-4H-cyclop…

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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)	2.77	-0.78	-14.37	1	7	0	100	411.512	3	↓ MOL2 SDF SMILES Flexibase

1784852

Analogs

31946122
31948416

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)-N,N-dipropyl-acetamide 2-(4-keto-5,6,7,8-tetrahydrobenz…

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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)	2.95	0.31	-14.74	0	6	0	68	348.472	6	↓ MOL2 SDF SMILES Flexibase

1784854

Analogs

31946122
31948416

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)-N-methyl-acetamide N-butyl-2-(4-keto-5,6,7,8-tetrah…

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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)	2.63	0.06	-15.55	0	6	0	68	334.445	5	↓ MOL2 SDF SMILES Flexibase

1784855

Analogs

31948416

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)-N-(2-methoxyethyl)acetamide 2-(4-keto-5,6,7,8-tetrahydrobenz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	-2.84	-15.59	1	7	0	86	322.39	5	↓ MOL2 SDF SMILES Flexibase

1784856

Analogs

31948416

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)acetamide N-butyl-2-(4-keto-5,6,7,8-tetrah…

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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)	2.39	-1.97	-14.74	1	6	0	76	320.418	5	↓ MOL2 SDF SMILES Flexibase

1784857

Analogs

31948416

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)acetamide N-isobutyl-2-(4-keto-5,6,7,8-tet…

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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)	2.08	-1.6	-14.62	1	6	0	76	320.418	4	↓ MOL2 SDF SMILES Flexibase

1784858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)acetamide N-(2,5-dimethylphenyl)-2-(4-keto…

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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)	3.48	-0.35	-16.27	1	6	0	76	368.462	3	↓ MOL2 SDF SMILES Flexibase

1784859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)-N-mesityl-acetamide 2-(4-keto-5,6,7,8-tetrahydrobenz…

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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)	2.92	-0.06	-15.23	1	6	0	76	382.489	3	↓ MOL2 SDF SMILES Flexibase

1784860

Analogs

5183221

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl)acetyl]amino]benzoic-acid-methyl-e 2-[[2-(4-keto-5,6,7,8-tetrahydro…

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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)	2.95	0.32	-15.63	1	8	0	103	398.444	5	↓ MOL2 SDF SMILES Flexibase

1784887

Analogs

1944979
1944980
1944983
1944984
1945012

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetyl]amino]-4, 2-[[2-[(7S)-7-tert-butyl-4-keto-…

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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	0.14	-15.68	1	8	0	103	528.7	7	↓ MOL2 SDF SMILES Flexibase

1784889

Analogs

1944967
1944983
1944984
1945012
1945020

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]acetyl]amino]-4, 2-[[2-[(7R)-7-tert-butyl-4-keto-…

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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	0.17	-15.95	1	8	0	103	528.7	7	↓ MOL2 SDF SMILES Flexibase

1784898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-(2,6-diethylpheny 2-[(7S)-7-tert-butyl-4-keto-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)	5.25	1.27	-13.38	1	6	0	76	452.624	6	↓ MOL2 SDF SMILES Flexibase

1784900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-(2,6-diethylpheny 2-[(7R)-7-tert-butyl-4-keto-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)	5.25	1.27	-13.45	1	6	0	76	452.624	6	↓ MOL2 SDF SMILES Flexibase

1784902

Analogs

4342337

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-o-cumenyl-acetami 2-[(7S)-7-tert-butyl-4-keto-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)	5.44	1.18	-14.32	1	6	0	76	438.597	5	↓ MOL2 SDF SMILES Flexibase

1784905

Analogs

4342337

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-o-cumenyl-acetami 2-[(7R)-7-tert-butyl-4-keto-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)	5.44	1.18	-14.34	1	6	0	76	438.597	5	↓ MOL2 SDF SMILES Flexibase

1784907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-[3-(trifluorometh 2-[(7S)-7-tert-butyl-4-keto-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)	5.32	2.27	-13.93	1	6	0	76	464.513	5	↓ MOL2 SDF SMILES Flexibase

1784908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-[3-(trifluorometh 2-[(7R)-7-tert-butyl-4-keto-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)	5.32	2.27	-13.96	1	6	0	76	464.513	5	↓ MOL2 SDF SMILES Flexibase

1784910

Analogs

9004839
9004840
1321019
1321020

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-(4-butylphenyl)ac 2-[(7S)-7-tert-butyl-4-keto-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)	6.32	0.79	-14.72	1	6	0	76	452.624	7	↓ MOL2 SDF SMILES Flexibase

1784912

Analogs

9004839
9004840

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-(4-butylphenyl)ac 2-[(7R)-7-tert-butyl-4-keto-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)	6.32	0.79	-14.72	1	6	0	76	452.624	7	↓ MOL2 SDF SMILES Flexibase

1784914

Analogs

1331949
1331951

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-cyclohexyl-acetam 2-[(7S)-7-tert-butyl-4-keto-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)	4.66	8.38	-16.43	1	6	0	77	402.564	4	↓ MOL2 SDF SMILES Flexibase

1784916

Analogs

1331949
1331951

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]-N-cyclohexyl-acetam 2-[(7R)-7-tert-butyl-4-keto-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)	4.66	8.38	-16.46	1	6	0	77	402.564	4	↓ MOL2 SDF SMILES Flexibase

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