ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

22705394

Analogs

25265564
25265569

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentylsulfanyl-N-(2-methylsulfanylphenyl)propanamide (2R)-2-cyclopentylsulfanyl-N-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	9.24	-9.56	1	2	0	29	295.473	5	↓ MOL2 SDF SMILES Flexibase

22705398

Analogs

25265564
25265569

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentylsulfanyl-N-(2-methylsulfanylphenyl)propanamide (2S)-2-cyclopentylsulfanyl-N-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	9.25	-8.24	1	2	0	29	295.473	5	↓ MOL2 SDF SMILES Flexibase

24985756

Analogs

44508506
44508507

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentylsulfanyl-N-(2-methoxy-5-nitro-phenyl)propanamide (2R)-2-cyclopentylsulfanyl-N-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	8.18	-17.44	1	6	0	84	324.402	6	↓ MOL2 SDF SMILES Flexibase

24985761

Analogs

44508506
44508507

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentylsulfanyl-N-(2-methoxy-5-nitro-phenyl)propanamide (2S)-2-cyclopentylsulfanyl-N-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	8.26	-16.05	1	6	0	84	324.402	6	↓ MOL2 SDF SMILES Flexibase

60966073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	11.37	-11.52	0	4	0	47	321.442	8	↓ MOL2 SDF SMILES Flexibase

60966124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclopentylsulfanyl-N-(3,4-difluorophenyl)acetamide 2-cyclopentylsulfanyl-N-(3,4-dif…

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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)	3.30	7.62	-9.68	1	2	0	29	271.332	4	↓ MOL2 SDF SMILES Flexibase

60966147

Analogs

38003634

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclopentylsulfanyl-N-(3,5-dimethylphenyl)acetamide 2-cyclopentylsulfanyl-N-(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)	3.87	8.84	-9.99	1	2	0	29	263.406	4	↓ MOL2 SDF SMILES Flexibase

60966153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-cyclopentylsulfanyl-acetamide N-[4-chloro-2-(trifluoromethyl)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)	4.54	9.27	-6.02	1	2	0	29	337.794	5	↓ MOL2 SDF SMILES Flexibase

60966196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-cyclopentylsulfanyl-acetamide N-(4-chlorophenyl)-2-cyclopentyl…

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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)	3.72	8.02	-9.65	1	2	0	29	269.797	4	↓ MOL2 SDF SMILES Flexibase

52423185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-cyclopentylsulfanyl-propanamide (2S)-N-[4-chloro-3-(dimethylsulf…

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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)	3.32	6.39	-16.21	1	5	0	66	390.958	6	↓ MOL2 SDF SMILES Flexibase

52423188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-cyclopentylsulfanyl-propanamide (2R)-N-[4-chloro-3-(dimethylsulf…

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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)	3.32	6.34	-17.48	1	5	0	66	390.958	6	↓ MOL2 SDF SMILES Flexibase

52423190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentylsulfanyl-N-(2,5-dimethylphenyl)propanamide (2R)-2-cyclopentylsulfanyl-N-(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)	4.23	9.56	-9.76	1	2	0	29	277.433	4	↓ MOL2 SDF SMILES Flexibase

52423192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentylsulfanyl-N-(2,5-dimethylphenyl)propanamide (2S)-2-cyclopentylsulfanyl-N-(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)	4.23	9.62	-8.56	1	2	0	29	277.433	4	↓ MOL2 SDF SMILES Flexibase

52423194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentylsulfanyl-N-(4-methoxy-2-nitro-phenyl)propanamide (2S)-2-cyclopentylsulfanyl-N-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	8.45	-7.72	1	6	0	84	324.402	6	↓ MOL2 SDF SMILES Flexibase

52423196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentylsulfanyl-N-(4-methoxy-2-nitro-phenyl)propanamide (2R)-2-cyclopentylsulfanyl-N-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	8.42	-8.8	1	6	0	84	324.402	6	↓ MOL2 SDF SMILES Flexibase

52423205

Analogs

4877584
4877592

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)propanamide (2R)-2-cyclopentylsulfanyl-N-(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)	4.23	9.61	-9.85	1	2	0	29	277.433	4	↓ MOL2 SDF SMILES Flexibase

52423208

Analogs

4877584
4877592

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)propanamide (2S)-2-cyclopentylsulfanyl-N-(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)	4.23	9.68	-8.74	1	2	0	29	277.433	4	↓ MOL2 SDF SMILES Flexibase

52423261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentylsulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide (2S)-2-cyclopentylsulfanyl-N-[2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	7.8	-9.34	1	3	0	38	315.385	6	↓ MOL2 SDF SMILES Flexibase

52423263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentylsulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide (2R)-2-cyclopentylsulfanyl-N-[2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	7.74	-10.74	1	3	0	38	315.385	6	↓ MOL2 SDF SMILES Flexibase

62829173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-amino-2-methyl-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(3-amino-2-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)	3.24	6.92	-10.74	3	3	0	55	278.421	4	↓ MOL2 SDF SMILES Flexibase

62829174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-amino-2-methyl-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(3-amino-2-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)	3.24	7.02	-9.57	3	3	0	55	278.421	4	↓ MOL2 SDF SMILES Flexibase

62829175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4-chloro-phenyl)-2-cyclopentylsulfanyl-acetamide N-(2-amino-4-chloro-phenyl)-2-cy…

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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)	3.13	6.19	-10.18	3	3	0	55	284.812	4	↓ MOL2 SDF SMILES Flexibase

62829176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-methoxy-phenyl)-2-cyclopentylsulfanyl-acetamide N-(4-amino-2-methoxy-phenyl)-2-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)	2.10	4.8	-10.15	3	4	0	64	280.393	5	↓ MOL2 SDF SMILES Flexibase

62829177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-aminophenyl)-2-cyclopentylsulfanyl-acetamide N-(2-aminophenyl)-2-cyclopentyls…

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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)	2.48	5.67	-10.62	3	3	0	55	250.367	4	↓ MOL2 SDF SMILES Flexibase

62829178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-chloro-phenyl)-2-cyclopentylsulfanyl-acetamide N-(4-amino-2-chloro-phenyl)-2-cy…

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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)	2.72	5.98	-8.1	3	3	0	55	284.812	4	↓ MOL2 SDF SMILES Flexibase

62829179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-amino-2-methoxy-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(5-amino-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)	2.46	5.38	-8.25	3	4	0	64	294.42	5	↓ MOL2 SDF SMILES Flexibase

62829180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-amino-2-methoxy-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(5-amino-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)	2.46	5.33	-9.89	3	4	0	64	294.42	5	↓ MOL2 SDF SMILES Flexibase

62829181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-methyl-phenyl)-2-cyclopentylsulfanyl-acetamide N-(4-amino-2-methyl-phenyl)-2-cy…

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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)	2.49	6.26	-10.65	3	3	0	55	264.394	4	↓ MOL2 SDF SMILES Flexibase

62829182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4-fluoro-phenyl)-2-cyclopentylsulfanyl-acetamide N-(2-amino-4-fluoro-phenyl)-2-cy…

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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)	2.62	5.73	-10.62	3	3	0	55	268.357	4	↓ MOL2 SDF SMILES Flexibase

62829186

Analogs

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Popular Name: (2S)-N-(2-amino-4,6-dichloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(2-amino-4,6-dichloro-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)	4.10	7.13	-9.27	3	3	0	55	333.284	4	↓ MOL2 SDF SMILES Flexibase

62829187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-amino-4,6-dichloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(2-amino-4,6-dichloro-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)	4.10	7.46	-9.62	3	3	0	55	333.284	4	↓ MOL2 SDF SMILES Flexibase

62829189

Analogs

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Popular Name: (2S)-N-(5-amino-2-fluoro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(5-amino-2-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)	2.57	6.07	-7.12	3	3	0	55	282.384	4	↓ MOL2 SDF SMILES Flexibase

62829190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-amino-2-fluoro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(5-amino-2-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)	2.57	6.14	-7.52	3	3	0	55	282.384	4	↓ MOL2 SDF SMILES Flexibase

62829196

Analogs

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Popular Name: (2S)-N-(2-amino-4-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(2-amino-4-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.81	-8.87	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-amino-4-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(2-amino-4-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.73	-9.97	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829202

Analogs

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Popular Name: N-[2-amino-4-(trifluoromethyl)phenyl]-2-cyclopentylsulfanyl-acetamide N-[2-amino-4-(trifluoromethyl)ph…

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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)	3.35	6.69	-10.55	3	3	0	55	318.364	5	↓ MOL2 SDF SMILES Flexibase

62829203

Analogs

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Popular Name: (2S)-N-(3-aminophenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(3-aminophenyl)-2-cyclope…

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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)	2.46	5.97	-9.01	3	3	0	55	264.394	4	↓ MOL2 SDF SMILES Flexibase

62829204

Analogs

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Popular Name: (2R)-N-(3-aminophenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(3-aminophenyl)-2-cyclope…

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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)	2.46	5.92	-10.23	3	3	0	55	264.394	4	↓ MOL2 SDF SMILES Flexibase

62829206

Analogs

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Popular Name: N-(4-amino-2,6-dichloro-phenyl)-2-cyclopentylsulfanyl-acetamide N-(4-amino-2,6-dichloro-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	6.77	-10.04	3	3	0	55	319.257	4	↓ MOL2 SDF SMILES Flexibase

62829207

Analogs

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Popular Name: (2S)-N-(3-amino-4-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(3-amino-4-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.56	-8.35	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829208

Analogs

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Popular Name: (2R)-N-(3-amino-4-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(3-amino-4-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.51	-9.49	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829212

Analogs

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Popular Name: (2S)-N-(2-amino-5-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(2-amino-5-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.81	-10.58	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829213

Analogs

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Popular Name: (2R)-N-(2-amino-5-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(2-amino-5-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.72	-11.83	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829214

Analogs

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Popular Name: (2S)-N-(4-amino-2-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(4-amino-2-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	6.58	-6.63	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829215

Analogs

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Popular Name: (2R)-N-(4-amino-2-chloro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(4-amino-2-chloro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	6.56	-8.19	3	3	0	55	298.839	4	↓ MOL2 SDF SMILES Flexibase

62829216

Analogs

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Popular Name: (2S)-N-(3-amino-4-fluoro-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(3-amino-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)	2.98	6.06	-9.13	3	3	0	55	282.384	4	↓ MOL2 SDF SMILES Flexibase

62829217

Analogs

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Popular Name: (2R)-N-(3-amino-4-fluoro-phenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(3-amino-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)	2.98	6.01	-10.17	3	3	0	55	282.384	4	↓ MOL2 SDF SMILES Flexibase

62829218

Analogs

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Popular Name: (2S)-N-(4-aminophenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(4-aminophenyl)-2-cyclope…

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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)	2.48	5.97	-9.24	3	3	0	55	264.394	4	↓ MOL2 SDF SMILES Flexibase

62829219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-aminophenyl)-2-cyclopentylsulfanyl-propanamide (2R)-N-(4-aminophenyl)-2-cyclope…

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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)	2.48	5.93	-10.42	3	3	0	55	264.394	4	↓ MOL2 SDF SMILES Flexibase

62829220

Analogs

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Popular Name: (2S)-N-(4-amino-2-methoxy-phenyl)-2-cyclopentylsulfanyl-propanamide (2S)-N-(4-amino-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)	2.46	5.39	-8.63	3	4	0	64	294.42	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 110862 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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