ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

10972269

Analogs

36639586
36639587
36639610
36639611
36639622

Draw Identity 99% 90% 80% 70%

Popular Name: 1-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-isochroman-3-carboxamide 1-oxo-N-[5-[[3-(trifluoromethyl)…

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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)	4.68	2.16	-23.77	1	5	0	68	432.423	5	↓ MOL2 SDF SMILES Flexibase

10972272

Analogs

36639586
36639587
36639610
36639611
36639622

Draw Identity 99% 90% 80% 70%

Popular Name: 1-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-isochroman-3-carboxamide 1-oxo-N-[5-[[3-(trifluoromethyl)…

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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)	4.68	2.17	-24.08	1	5	0	68	432.423	5	↓ MOL2 SDF SMILES Flexibase

36639580

Analogs

5010030
5010032

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-oxo-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]isochromane-3-carboxamide (3R)-1-oxo-N-[5-[(4-sulfamoylphe…

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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)	2.50	6.31	-31.36	3	8	0	128	443.506	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.97	-54.67	2	8	-1	135	442.498	5	↓ MOL2 SDF SMILES Flexibase

36639581

Analogs

5010030
5010032

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-oxo-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]isochromane-3-carboxamide (3S)-1-oxo-N-[5-[(4-sulfamoylphe…

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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)	2.50	6.31	-31.36	3	8	0	128	443.506	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.96	-54.71	2	8	-1	135	442.498	5	↓ MOL2 SDF SMILES Flexibase

36639582

Analogs

40142616
40142617
32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[4-methyl-5-[(4-sulfamoyl…

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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	6.81	-31.55	3	8	0	128	457.533	5	↓ MOL2 SDF SMILES Flexibase

36639583

Analogs

40142616
40142617
32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[4-methyl-5-[(4-sulfamoyl…

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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	6.81	-31.54	3	8	0	128	457.533	5	↓ MOL2 SDF SMILES Flexibase

36639584

Analogs

40142616
40142617
32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(5-benzyl-4-methyl-thiazol-2-yl)-1-oxo-isochromane-3-carboxamide (3S)-N-(5-benzyl-4-methyl-thiazo…

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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)	4.03	11.85	-23.96	1	5	0	68	378.453	4	↓ MOL2 SDF SMILES Flexibase

36639585

Analogs

40142616
40142617
32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5-benzyl-4-methyl-thiazol-2-yl)-1-oxo-isochromane-3-carboxamide (3R)-N-(5-benzyl-4-methyl-thiazo…

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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)	4.03	11.85	-23.73	1	5	0	68	378.453	4	↓ MOL2 SDF SMILES Flexibase

36639586

Analogs

10972269
10972272
1123262

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[4-methyl-5-[[3-(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)	4.90	12.87	-24.71	1	5	0	68	446.45	5	↓ MOL2 SDF SMILES Flexibase

36639587

Analogs

10972269
10972272
1123262

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[4-methyl-5-[[3-(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)	4.90	12.87	-24.32	1	5	0	68	446.45	5	↓ MOL2 SDF SMILES Flexibase

36639588

Analogs

9192153
9192154

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[4-methyl-5-[(3-nitrophen…

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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)	3.96	12.56	-28.45	1	8	0	114	423.45	5	↓ MOL2 SDF SMILES Flexibase

36639589

Analogs

9192153
9192154

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[4-methyl-5-[(3-nitrophen…

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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)	3.96	12.56	-27.89	1	8	0	114	423.45	5	↓ MOL2 SDF SMILES Flexibase

36639590

Analogs

32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[4-methyl-5-[(4-nitrophen…

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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)	3.99	12.56	-29.98	1	8	0	114	423.45	5	↓ MOL2 SDF SMILES Flexibase

36639591

Analogs

32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[4-methyl-5-[(4-nitrophen…

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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)	3.99	12.56	-29.45	1	8	0	114	423.45	5	↓ MOL2 SDF SMILES Flexibase

36639592

Analogs

40142616
40142617
8768044
8768047

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.92	-25.51	1	5	0	68	396.443	4	↓ MOL2 SDF SMILES Flexibase

36639593

Analogs

40142616
40142617
8768044
8768047

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.92	-25.17	1	5	0	68	396.443	4	↓ MOL2 SDF SMILES Flexibase

36639594

Analogs

40142616
40142617
32674880
32674878

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(4-methoxyphenyl)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)	4.09	11.15	-25.95	1	6	0	78	408.479	5	↓ MOL2 SDF SMILES Flexibase

36639595

Analogs

40142616
40142617
32674880
32674878

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(4-methoxyphenyl)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)	4.09	11.15	-25.7	1	6	0	78	408.479	5	↓ MOL2 SDF SMILES Flexibase

36639596

Analogs

40142616
40142617
5032189

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(4-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	12.37	-24.79	1	5	0	68	412.898	4	↓ MOL2 SDF SMILES Flexibase

36639597

Analogs

40142616
40142617
5032189

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(4-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	12.37	-24.41	1	5	0	68	412.898	4	↓ MOL2 SDF SMILES Flexibase

36639598

Analogs

704024
4186497

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	12.36	-23.99	1	5	0	68	412.898	4	↓ MOL2 SDF SMILES Flexibase

36639599

Analogs

704024
4186497

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	12.36	-23.63	1	5	0	68	412.898	4	↓ MOL2 SDF SMILES Flexibase

36639600

Analogs

2888253
2888252

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(2-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	12.23	-23.17	1	5	0	68	412.898	4	↓ MOL2 SDF SMILES Flexibase

36639601

Analogs

2888253
2888252

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(2-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	12.23	-23.04	1	5	0	68	412.898	4	↓ MOL2 SDF SMILES Flexibase

36639602

Analogs

9281740
9281741

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(3,4-dichlorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.82	-25.1	1	5	0	68	447.343	4	↓ MOL2 SDF SMILES Flexibase

36639603

Analogs

9281740
9281741

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(3,4-dichlorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.82	-24.69	1	5	0	68	447.343	4	↓ MOL2 SDF SMILES Flexibase

36639604

Analogs

9281741
9281740

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(2,5-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(2,5-dichlorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.74	-23.13	1	5	0	68	447.343	4	↓ MOL2 SDF SMILES Flexibase

36639605

Analogs

9281741
9281740

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(2,5-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(2,5-dichlorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.74	-23.03	1	5	0	68	447.343	4	↓ MOL2 SDF SMILES Flexibase

36639606

Analogs

32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(3-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(3-bromophenyl)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)	4.81	12.46	-23.97	1	5	0	68	457.349	4	↓ MOL2 SDF SMILES Flexibase

36639607

Analogs

32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(3-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(3-bromophenyl)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)	4.81	12.46	-23.62	1	5	0	68	457.349	4	↓ MOL2 SDF SMILES Flexibase

36639608

Analogs

32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(4-bromophenyl)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)	4.84	12.47	-24.68	1	5	0	68	457.349	4	↓ MOL2 SDF SMILES Flexibase

36639609

Analogs

32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(4-bromophenyl)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)	4.84	12.47	-24.34	1	5	0	68	457.349	4	↓ MOL2 SDF SMILES Flexibase

36639610

Analogs

10972269
10972272
5032184

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-ca (3S)-N-[5-[[2-chloro-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)	5.53	13.17	-23.8	1	5	0	68	480.895	5	↓ MOL2 SDF SMILES Flexibase

36639611

Analogs

10972269
10972272
5032184

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-ca (3R)-N-[5-[[2-chloro-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)	5.53	13.17	-23.93	1	5	0	68	480.895	5	↓ MOL2 SDF SMILES Flexibase

36639612

Analogs

704024
4186497

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-bromo-3-chloro-phenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(4-bromo-3-chloro-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)	5.22	12.42	-24.3	1	5	0	68	477.767	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	10.08	-49.31	0	5	-1	75	476.759	4	↓ MOL2 SDF SMILES Flexibase

36639613

Analogs

704024
4186497

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-bromo-3-chloro-phenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(4-bromo-3-chloro-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)	5.22	12.42	-24.75	1	5	0	68	477.767	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	10.06	-49.99	0	5	-1	75	476.759	4	↓ MOL2 SDF SMILES Flexibase

36639614

Analogs

4186497
704024

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-bromo-3-chloro-phenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-N-[5-[(4-bromo-3-chloro-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)	5.44	12.92	-25.09	1	5	0	68	491.794	4	↓ MOL2 SDF SMILES Flexibase

36639615

Analogs

4186497
704024

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-bromo-3-chloro-phenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-N-[5-[(4-bromo-3-chloro-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)	5.44	12.92	-24.65	1	5	0	68	491.794	4	↓ MOL2 SDF SMILES Flexibase

36639616

Analogs

2332835
2332836

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-oxo-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]isochromane-3-carboxamide (3R)-3-methyl-1-oxo-N-[5-[(4-sul…

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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	6.08	-20.62	3	8	0	128	457.533	5	↓ MOL2 SDF SMILES Flexibase

36639617

Analogs

2332835
2332836

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-oxo-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]isochromane-3-carboxamide (3S)-3-methyl-1-oxo-N-[5-[(4-sul…

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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	6.2	-22.04	3	8	0	128	457.533	5	↓ MOL2 SDF SMILES Flexibase

36639618

Analogs

40142616
40142617
32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-3-methyl-N-[4-methyl-5-[(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)	3.17	6.69	-22.45	3	8	0	128	471.56	5	↓ MOL2 SDF SMILES Flexibase

36639619

Analogs

40142616
40142617
32674878
32674880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-3-methyl-N-[4-methyl-5-[(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)	3.17	6.57	-20.83	3	8	0	128	471.56	5	↓ MOL2 SDF SMILES Flexibase

36639620

Analogs

40142616
40142617
32674880
32674878

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(5-benzyl-4-methyl-thiazol-2-yl)-3-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-(5-benzyl-4-methyl-thiazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	11.73	-15.2	1	5	0	68	392.48	4	↓ MOL2 SDF SMILES Flexibase

36639621

Analogs

40142616
40142617
32674880
32674878

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5-benzyl-4-methyl-thiazol-2-yl)-3-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-(5-benzyl-4-methyl-thiazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	11.61	-13.06	1	5	0	68	392.48	4	↓ MOL2 SDF SMILES Flexibase

36639622

Analogs

1123262

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-1-oxo-isochromane-3-car (3S)-3-methyl-N-[4-methyl-5-[[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)	5.35	12.75	-17.02	1	5	0	68	460.477	5	↓ MOL2 SDF SMILES Flexibase

36639623

Analogs

1123262

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-1-oxo-isochromane-3-car (3R)-3-methyl-N-[4-methyl-5-[[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)	5.35	12.63	-14.66	1	5	0	68	460.477	5	↓ MOL2 SDF SMILES Flexibase

36639624

Analogs

9192153
9192154

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-3-methyl-N-[4-methyl-5-[(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)	4.41	12.44	-21.38	1	8	0	114	437.477	5	↓ MOL2 SDF SMILES Flexibase

36639625

Analogs

9192153
9192154

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-3-methyl-N-[4-methyl-5-[(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)	4.41	12.32	-18.96	1	8	0	114	437.477	5	↓ MOL2 SDF SMILES Flexibase

36639626

Analogs

9192153
9192154

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3S)-3-methyl-N-[4-methyl-5-[(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)	4.43	12.44	-20.49	1	8	0	114	437.477	5	↓ MOL2 SDF SMILES Flexibase

36639627

Analogs

9192153
9192154

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-isochromane-3-carboxamide (3R)-3-methyl-N-[4-methyl-5-[(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)	4.43	12.32	-18.65	1	8	0	114	437.477	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 = 10867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "10867"        

    });
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