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ZINC Item

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62871451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-methyl-3-piperidyl]-1,3-benzothiazole 2-[(3S)-3-methyl-3-piperidyl]-1,…

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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)	2.54	5.91	-42.01	2	2	1	29	233.36	1	↓ MOL2 SDF SMILES Flexibase

62871452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-methyl-3-piperidyl]-1,3-benzothiazole 2-[(3R)-3-methyl-3-piperidyl]-1,…

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Activity (Go SEA)

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)	2.54	5.94	-42.52	2	2	1	29	233.36	1	↓ MOL2 SDF SMILES Flexibase

62871453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-ethyl-3-piperidyl]-1,3-benzothiazole 2-[(3S)-3-ethyl-3-piperidyl]-1,3…

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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)	2.86	6.38	-43.07	2	2	1	29	247.387	2	↓ MOL2 SDF SMILES Flexibase

62871454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-ethyl-3-piperidyl]-1,3-benzothiazole 2-[(3R)-3-ethyl-3-piperidyl]-1,3…

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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)	2.86	6.28	-42.56	2	2	1	29	247.387	2	↓ MOL2 SDF SMILES Flexibase

62871455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-propyl-3-piperidyl]-1,3-benzothiazole 2-[(3S)-3-propyl-3-piperidyl]-1,…

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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)	3.42	7.15	-43.5	2	2	1	29	261.414	3	↓ MOL2 SDF SMILES Flexibase

62871456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-propyl-3-piperidyl]-1,3-benzothiazole 2-[(3R)-3-propyl-3-piperidyl]-1,…

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Activity (Go SEA)

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)	3.42	7.05	-42.92	2	2	1	29	261.414	3	↓ MOL2 SDF SMILES Flexibase

62871457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3S)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-chloro-2-[(3S)-3-methyl-3-pipe…

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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)	3.19	6.4	-42.36	2	2	1	29	267.805	1	↓ MOL2 SDF SMILES Flexibase

62871458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3R)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-chloro-2-[(3R)-3-methyl-3-pipe…

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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)	3.19	6.44	-42.97	2	2	1	29	267.805	1	↓ MOL2 SDF SMILES Flexibase

62871459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3S)-3-ethyl-3-piperidyl]-1,3-benzothiazole 5-chloro-2-[(3S)-3-ethyl-3-piper…

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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)	3.51	6.88	-43.44	2	2	1	29	281.832	2	↓ MOL2 SDF SMILES Flexibase

62871460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3R)-3-ethyl-3-piperidyl]-1,3-benzothiazole 5-chloro-2-[(3R)-3-ethyl-3-piper…

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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)	3.51	6.77	-42.82	2	2	1	29	281.832	2	↓ MOL2 SDF SMILES Flexibase

62871461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3S)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-chloro-2-[(3S)-3-propyl-3-pipe…

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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)	4.07	7.64	-43.9	2	2	1	29	295.859	3	↓ MOL2 SDF SMILES Flexibase

62871462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3R)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-chloro-2-[(3R)-3-propyl-3-pipe…

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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)	4.07	7.54	-43.26	2	2	1	29	295.859	3	↓ MOL2 SDF SMILES Flexibase

62871463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-methyl-3-piperidyl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3S)-3-methyl-3-piperidyl]-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)	3.41	6.87	-48.08	2	2	1	29	301.357	2	↓ MOL2 SDF SMILES Flexibase

62871464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-methyl-3-piperidyl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3R)-3-methyl-3-piperidyl]-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)	3.41	6.87	-48.06	2	2	1	29	301.357	2	↓ MOL2 SDF SMILES Flexibase

62871465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-ethyl-3-piperidyl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3S)-3-ethyl-3-piperidyl]-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)	3.73	7.84	-48.61	2	2	1	29	315.384	3	↓ MOL2 SDF SMILES Flexibase

62871466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-ethyl-3-piperidyl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3R)-3-ethyl-3-piperidyl]-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)	3.73	7.83	-48.6	2	2	1	29	315.384	3	↓ MOL2 SDF SMILES Flexibase

62871469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3R)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-methyl-2-[(3R)-3-methyl-3-pipe…

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Activity (Go SEA)

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)	2.96	6.54	-45.97	2	2	1	29	247.387	1	↓ MOL2 SDF SMILES Flexibase

62871470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3S)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-methyl-2-[(3S)-3-methyl-3-pipe…

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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)	2.96	6.54	-45.98	2	2	1	29	247.387	1	↓ MOL2 SDF SMILES Flexibase

62871471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-ethyl-3-piperidyl]-5-methyl-1,3-benzothiazole 2-[(3S)-3-ethyl-3-piperidyl]-5-m…

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Activity (Go SEA)

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)	3.28	7.51	-46.21	2	2	1	29	261.414	2	↓ MOL2 SDF SMILES Flexibase

62871472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-ethyl-3-piperidyl]-5-methyl-1,3-benzothiazole 2-[(3R)-3-ethyl-3-piperidyl]-5-m…

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Activity (Go SEA)

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)	3.28	7.5	-46.26	2	2	1	29	261.414	2	↓ MOL2 SDF SMILES Flexibase

62871473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3S)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-methyl-2-[(3S)-3-propyl-3-pipe…

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Activity (Go SEA)

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)	3.84	8.27	-46.46	2	2	1	29	275.441	3	↓ MOL2 SDF SMILES Flexibase

62871474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3R)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-methyl-2-[(3R)-3-propyl-3-pipe…

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Activity (Go SEA)

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)	3.84	8.27	-46.47	2	2	1	29	275.441	3	↓ MOL2 SDF SMILES Flexibase

62871475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3S)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(3S)-3-methyl-3-pipe…

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Activity (Go SEA)

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)	2.67	5.97	-42.96	2	2	1	29	251.35	1	↓ MOL2 SDF SMILES Flexibase

62871476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3R)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(3R)-3-methyl-3-pipe…

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Activity (Go SEA)

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)	2.67	6.01	-43.64	2	2	1	29	251.35	1	↓ MOL2 SDF SMILES Flexibase

62871477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-ethyl-3-piperidyl]-5-fluoro-1,3-benzothiazole 2-[(3S)-3-ethyl-3-piperidyl]-5-f…

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Activity (Go SEA)

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)	3.00	6.45	-44.05	2	2	1	29	265.377	2	↓ MOL2 SDF SMILES Flexibase

62871478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-ethyl-3-piperidyl]-5-fluoro-1,3-benzothiazole 2-[(3R)-3-ethyl-3-piperidyl]-5-f…

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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)	3.00	6.34	-43.41	2	2	1	29	265.377	2	↓ MOL2 SDF SMILES Flexibase

62871479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3S)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(3S)-3-propyl-3-pipe…

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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)	3.56	7.21	-44.51	2	2	1	29	279.404	3	↓ MOL2 SDF SMILES Flexibase

62871480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3R)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(3R)-3-propyl-3-pipe…

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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)	3.56	7.11	-43.79	2	2	1	29	279.404	3	↓ MOL2 SDF SMILES Flexibase

62871481

Analogs

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Popular Name: 5-bromo-2-[(3S)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3S)-3-methyl-3-piper…

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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	6.51	-42.35	2	2	1	29	312.256	1	↓ MOL2 SDF SMILES Flexibase

62871482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3R)-3-methyl-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3R)-3-methyl-3-piper…

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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	6.54	-42.95	2	2	1	29	312.256	1	↓ MOL2 SDF SMILES Flexibase

62871485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3S)-3-ethyl-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3S)-3-ethyl-3-piperi…

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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)	3.64	6.98	-43.41	2	2	1	29	326.283	2	↓ MOL2 SDF SMILES Flexibase

62871486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3R)-3-ethyl-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3R)-3-ethyl-3-piperi…

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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)	3.64	6.88	-42.75	2	2	1	29	326.283	2	↓ MOL2 SDF SMILES Flexibase

62871489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3S)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3S)-3-propyl-3-piper…

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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)	4.20	7.74	-43.87	2	2	1	29	340.31	3	↓ MOL2 SDF SMILES Flexibase

62871490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3R)-3-propyl-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3R)-3-propyl-3-piper…

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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)	4.20	7.64	-43.17	2	2	1	29	340.31	3	↓ MOL2 SDF SMILES Flexibase

62871493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3S)-3-methyl-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-methyl-3-pipe…

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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)	3.17	6.41	-42.89	2	2	1	29	267.805	1	↓ MOL2 SDF SMILES Flexibase

62871494

Analogs

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Popular Name: 7-chloro-2-[(3R)-3-methyl-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-methyl-3-pipe…

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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)	3.17	6.44	-43.3	2	2	1	29	267.805	1	↓ MOL2 SDF SMILES Flexibase

62871495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3S)-3-ethyl-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-ethyl-3-piper…

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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	6.88	-43.95	2	2	1	29	281.832	2	↓ MOL2 SDF SMILES Flexibase

62871496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3R)-3-ethyl-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-ethyl-3-piper…

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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	6.78	-43.44	2	2	1	29	281.832	2	↓ MOL2 SDF SMILES Flexibase

62871497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3S)-3-propyl-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-propyl-3-pipe…

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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	7.65	-44.41	2	2	1	29	295.859	3	↓ MOL2 SDF SMILES Flexibase

62871498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3R)-3-propyl-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-propyl-3-pipe…

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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	7.55	-44	2	2	1	29	295.859	3	↓ MOL2 SDF SMILES Flexibase

56117943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-(1,3-benzothiazol-2-yl)-1-piperidyl]propanenitrile 3-[(3R)-3-(1,3-benzothiazol-2-yl…

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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)	1.96	6.65	-11.41	0	3	0	40	271.389	3	↓ MOL2 SDF SMILES Flexibase

56117945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidyl]propanenitrile 3-[(3S)-3-(1,3-benzothiazol-2-yl…

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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)	1.96	6.65	-11.41	0	3	0	40	271.389	3	↓ MOL2 SDF SMILES Flexibase

37204447

Analogs

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Popular Name: 5-methyl-2-[(3R)-3-piperidyl]-1,3-benzothiazole 5-methyl-2-[(3R)-3-piperidyl]-1,…

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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)	2.33	6.17	-44.31	2	2	1	29	233.36	1	↓ MOL2 SDF SMILES Flexibase

37204448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3S)-3-piperidyl]-1,3-benzothiazole 5-methyl-2-[(3S)-3-piperidyl]-1,…

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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)	2.33	6.17	-44.33	2	2	1	29	233.36	1	↓ MOL2 SDF SMILES Flexibase

37205161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3R)-3-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(3R)-3-piperidyl]-1,…

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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)	2.05	5.58	-45.95	2	2	1	29	237.323	1	↓ MOL2 SDF SMILES Flexibase

37205162

Analogs

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Popular Name: 5-fluoro-2-[(3S)-3-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(3S)-3-piperidyl]-1,…

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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)	2.05	5.58	-45.96	2	2	1	29	237.323	1	↓ MOL2 SDF SMILES Flexibase

37205910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3R)-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3R)-3-piperidyl]-1,3…

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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)	2.70	6.12	-45.17	2	2	1	29	298.229	1	↓ MOL2 SDF SMILES Flexibase

37205911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(3S)-3-piperidyl]-1,3-benzothiazole 5-bromo-2-[(3S)-3-piperidyl]-1,3…

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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)	2.70	6.12	-45.17	2	2	1	29	298.229	1	↓ MOL2 SDF SMILES Flexibase

37206020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3R)-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-piperidyl]-1,…

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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)	2.54	6.03	-43.63	2	2	1	29	253.778	1	↓ MOL2 SDF SMILES Flexibase

37206021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(3S)-3-piperidyl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-piperidyl]-1,…

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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)	2.54	6.03	-43.61	2	2	1	29	253.778	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 295852
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 = 295852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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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