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ZINC Item

Suppliers, Protomers, & Similar Substances

13011457

Analogs

13011459
13011460
13011462
45679205
45679206

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[4-(tert-butylcarbamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole- (3R,7aS)-N-[4-(tert-butylcarbamo…

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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)	2.04	6.47	-24.21	2	6	0	79	375.494	4	↓ MOL2 SDF SMILES Flexibase

13011459

Analogs

13011460
13011462
45679205
45679206
45679208

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[4-(tert-butylcarbamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole- (3S,7aS)-N-[4-(tert-butylcarbamo…

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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)	2.04	7.24	-19.28	2	6	0	79	375.494	4	↓ MOL2 SDF SMILES Flexibase

13011460

Analogs

13011462
45679205
45679206
45679208
45679210

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-[4-(tert-butylcarbamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole- (3R,7aR)-N-[4-(tert-butylcarbamo…

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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)	2.04	7.27	-19.32	2	6	0	79	375.494	4	↓ MOL2 SDF SMILES Flexibase

13011462

Analogs

45679205
45679206
45679208
45679210
13011457

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-[4-(tert-butylcarbamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole- (3S,7aR)-N-[4-(tert-butylcarbamo…

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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)	2.04	6.45	-18.59	2	6	0	79	375.494	4	↓ MOL2 SDF SMILES Flexibase

14245618

Analogs

14245619
14245620
14245621

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-[4-(cyanomethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3S,7aR)-N-[4-(cyanomethyl)pheny…

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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)	1.63	7.18	-21.71	1	5	0	73	315.398	3	↓ MOL2 SDF SMILES Flexibase

14245619

Analogs

14245620
14245621
14245618

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[4-(cyanomethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3S,7aS)-N-[4-(cyanomethyl)pheny…

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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)	1.63	7.99	-21.72	1	5	0	73	315.398	3	↓ MOL2 SDF SMILES Flexibase

14245620

Analogs

14245621
14245618
14245619

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-[4-(cyanomethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3R,7aR)-N-[4-(cyanomethyl)pheny…

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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)	1.63	8	-21.74	1	5	0	73	315.398	3	↓ MOL2 SDF SMILES Flexibase

14245621

Analogs

14245618
14245619
14245620

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[4-(cyanomethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3R,7aS)-N-[4-(cyanomethyl)pheny…

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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)	1.63	7.2	-21.82	1	5	0	73	315.398	3	↓ MOL2 SDF SMILES Flexibase

69190714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-(2,5-dichlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxami (3R,7aR)-N-(2,5-dichlorophenyl)-…

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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	7.71	-15.41	1	4	0	49	345.251	2	↓ MOL2 SDF SMILES Flexibase

69190717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-(2,5-dichlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxami (3R,7aS)-N-(2,5-dichlorophenyl)-…

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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	7.22	-14.22	1	4	0	49	345.251	2	↓ MOL2 SDF SMILES Flexibase

69190721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-(2,5-dichlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxami (3S,7aR)-N-(2,5-dichlorophenyl)-…

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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	7.19	-14.17	1	4	0	49	345.251	2	↓ MOL2 SDF SMILES Flexibase

69190724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-(2,5-dichlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxami (3S,7aS)-N-(2,5-dichlorophenyl)-…

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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	7.97	-14.81	1	4	0	49	345.251	2	↓ MOL2 SDF SMILES Flexibase

69520473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-(2-methoxy-5-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-car (3R,7aR)-N-(2-methoxy-5-nitro-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)	1.61	6.72	-23.53	1	8	0	104	351.384	4	↓ MOL2 SDF SMILES Flexibase

69520475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-(2-methoxy-5-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-car (3R,7aS)-N-(2-methoxy-5-nitro-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)	1.61	6.19	-22.79	1	8	0	104	351.384	4	↓ MOL2 SDF SMILES Flexibase

69520477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-(2-methoxy-5-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-car (3S,7aR)-N-(2-methoxy-5-nitro-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)	1.61	6.17	-21.38	1	8	0	104	351.384	4	↓ MOL2 SDF SMILES Flexibase

69520479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-(2-methoxy-5-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-car (3S,7aS)-N-(2-methoxy-5-nitro-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)	1.61	6.94	-23.37	1	8	0	104	351.384	4	↓ MOL2 SDF SMILES Flexibase

69524950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-(4-fluoro-3-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3R,7aR)-N-(4-fluoro-3-nitro-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)	1.72	7.33	-28.58	1	7	0	95	339.348	3	↓ MOL2 SDF SMILES Flexibase

69524952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-(4-fluoro-3-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3R,7aS)-N-(4-fluoro-3-nitro-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)	1.72	6.81	-27.07	1	7	0	95	339.348	3	↓ MOL2 SDF SMILES Flexibase

69524953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-(4-fluoro-3-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3S,7aR)-N-(4-fluoro-3-nitro-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)	1.72	6.8	-25	1	7	0	95	339.348	3	↓ MOL2 SDF SMILES Flexibase

69524954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-(4-fluoro-3-nitro-phenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3S,7aS)-N-(4-fluoro-3-nitro-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)	1.72	7.56	-17.86	1	7	0	95	339.348	3	↓ MOL2 SDF SMILES Flexibase

69813788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[2-(dimethylaminomethyl)-4-methyl-phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b (3R,7aS)-N-[2-(dimethylaminometh…

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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)	1.84	8.96	-54.08	2	5	1	54	348.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.46	-14.61	1	5	0	53	347.484	4	↓ MOL2 SDF SMILES Flexibase

69813789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[2-(dimethylaminomethyl)-4-methyl-phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b (3S,7aS)-N-[2-(dimethylaminometh…

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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)	1.84	8.8	-52.5	2	5	1	54	348.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.44	-16.55	1	5	0	53	347.484	4	↓ MOL2 SDF SMILES Flexibase

69813791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-[2-(dimethylaminomethyl)-4-methyl-phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b (3R,7aR)-N-[2-(dimethylaminometh…

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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)	1.84	9.59	-55.23	2	5	1	54	348.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.23	-15.53	1	5	0	53	347.484	4	↓ MOL2 SDF SMILES Flexibase

69813797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-[2-(dimethylaminomethyl)-4-methyl-phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b (3S,7aR)-N-[2-(dimethylaminometh…

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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)	1.84	8.83	-50.52	2	5	1	54	348.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.48	-15.39	1	5	0	53	347.484	4	↓ MOL2 SDF SMILES Flexibase

67496889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thia (3R,7aS)-N-[2-ethoxy-5-(trifluor…

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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	7.37	-17.14	1	5	0	59	388.411	5	↓ MOL2 SDF SMILES Flexibase

67496891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thia (3S,7aS)-N-[2-ethoxy-5-(trifluor…

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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	7.36	-18.04	1	5	0	59	388.411	5	↓ MOL2 SDF SMILES Flexibase

67496893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thia (3R,7aR)-N-[2-ethoxy-5-(trifluor…

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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	8.13	-17.72	1	5	0	59	388.411	5	↓ MOL2 SDF SMILES Flexibase

67496894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thia (3S,7aR)-N-[2-ethoxy-5-(trifluor…

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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	7.39	-16.51	1	5	0	59	388.411	5	↓ MOL2 SDF SMILES Flexibase

70331245

Analogs

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Popular Name: (3R,7aR)-N-[4-(hydroxymethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3R,7aR)-N-[4-(hydroxymethyl)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)	1.00	3.91	-20.23	2	5	0	70	306.387	3	↓ MOL2 SDF SMILES Flexibase

70331247

Analogs

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Popular Name: (3R,7aS)-N-[4-(hydroxymethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3R,7aS)-N-[4-(hydroxymethyl)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)	1.00	3.4	-19	2	5	0	70	306.387	3	↓ MOL2 SDF SMILES Flexibase

70331249

Analogs

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Popular Name: (3S,7aR)-N-[4-(hydroxymethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3S,7aR)-N-[4-(hydroxymethyl)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)	1.00	3.39	-18.82	2	5	0	70	306.387	3	↓ MOL2 SDF SMILES Flexibase

70331251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[4-(hydroxymethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carb (3S,7aS)-N-[4-(hydroxymethyl)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)	1.00	4.15	-19.09	2	5	0	70	306.387	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111660
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 = 111660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=111660&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "111660"        

    });
</script>

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