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ZINC Item

Suppliers, Protomers, & Similar Substances

36138892

Analogs

13013202
13013203

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-aminophenyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide N-(3-aminophenyl)tetrahydrothiop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.07	-0.03	-19.18	3	5	0	89	254.311	2	↓ MOL2 SDF SMILES Flexibase

36138894

Analogs

13013202
13013203

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-aminophenyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide N-(3-aminophenyl)tetrahydrothiop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.07	-0.03	-20.58	3	5	0	89	254.311	2	↓ MOL2 SDF SMILES Flexibase

53496616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-chloro-3-cyano-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(4-chloro-3-cyano-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)	1.38	2.9	-25.35	1	5	0	87	298.751	2	↓ MOL2 SDF SMILES Flexibase

53496618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-chloro-3-cyano-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(4-chloro-3-cyano-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)	1.38	2.9	-26.71	1	5	0	87	298.751	2	↓ MOL2 SDF SMILES Flexibase

13013202

Analogs

13013203
36138892
36138894

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[3-(propanoylamino)phenyl]thiolane-3-carboxamide (3S)-1,1-dioxo-N-[3-(propanoylam…

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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)	1.05	1.83	-26.73	2	6	0	92	310.375	4	↓ MOL2 SDF SMILES Flexibase

13013203

Analogs

36138892
36138894
13013202

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-[3-(propanoylamino)phenyl]thiolane-3-carboxamide (3R)-1,1-dioxo-N-[3-(propanoylam…

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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)	1.05	1.83	-24.26	2	6	0	92	310.375	4	↓ MOL2 SDF SMILES Flexibase

36968684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 2-[[(3S)-1,1-dioxothiolane-3-car…

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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)	1.06	3	-50.51	1	6	-1	103	282.297	3	↓ MOL2 SDF SMILES Flexibase

36968686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 2-[[(3R)-1,1-dioxothiolane-3-car…

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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)	1.06	2.98	-50.24	1	6	-1	103	282.297	3	↓ MOL2 SDF SMILES Flexibase

36971049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-hydroxy-benzoic 5-[[(3S)-1,1-dioxothiolane-3-car…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	0.7	-59.57	2	7	-1	124	298.296	3	↓ MOL2 SDF SMILES Flexibase

36971051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-2-hydroxy-benzoic 5-[[(3R)-1,1-dioxothiolane-3-car…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	0.7	-60.86	2	7	-1	124	298.296	3	↓ MOL2 SDF SMILES Flexibase

36978184

Analogs

46294918
46294919
7950907
7950910

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]phenyl]acetic 2-[4-[[(3S)-1,1-dioxothiolane-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)	0.44	3.43	-60.15	1	6	-1	103	296.324	4	↓ MOL2 SDF SMILES Flexibase

36978186

Analogs

46294918
46294919
7950907
7950910

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]phenyl]acetic 2-[4-[[(3R)-1,1-dioxothiolane-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)	0.44	3.44	-61.5	1	6	-1	103	296.324	4	↓ MOL2 SDF SMILES Flexibase

36978678

Analogs

9154838
9154839
9154829

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 4-chloro-3-[[(3S)-1,1-dioxothiol…

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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)	1.54	3.27	-64.38	1	6	-1	103	316.742	3	↓ MOL2 SDF SMILES Flexibase

36978680

Analogs

9154838
9154839
9154829

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 4-chloro-3-[[(3R)-1,1-dioxothiol…

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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)	1.54	3.31	-65.86	1	6	-1	103	316.742	3	↓ MOL2 SDF SMILES Flexibase

36978836

Analogs

36816759
36816760
13001586
13001587

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-5-methyl-benzoic 2-[[(3S)-1,1-dioxothiolane-3-car…

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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)	1.49	3.67	-51.1	1	6	-1	103	296.324	3	↓ MOL2 SDF SMILES Flexibase

36978838

Analogs

36816759
36816760
13001586
13001587

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-5-methyl-benzoic 2-[[(3R)-1,1-dioxothiolane-3-car…

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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)	1.49	3.64	-50.76	1	6	-1	103	296.324	3	↓ MOL2 SDF SMILES Flexibase

58520378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-(4-nitrophenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-methyl-N-(4-nitrophenyl)-…

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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)	1.22	4.03	-23.32	0	7	0	100	298.32	3	↓ MOL2 SDF SMILES Flexibase

58520382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-(4-nitrophenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-methyl-N-(4-nitrophenyl)-…

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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)	1.22	4.3	-24.5	0	7	0	100	298.32	3	↓ MOL2 SDF SMILES Flexibase

62824103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-5-iodo-benzoic 2-[[(3S)-1,1-dioxothiolane-3-car…

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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)	2.12	4.1	-46.87	1	6	-1	103	408.193	3	↓ MOL2 SDF SMILES Flexibase

62824104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-5-iodo-benzoic 2-[[(3R)-1,1-dioxothiolane-3-car…

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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)	2.12	4.07	-46.59	1	6	-1	103	408.193	3	↓ MOL2 SDF SMILES Flexibase

62825139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dibromo-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 3,5-dibromo-2-[[(3S)-1,1-dioxoth…

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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)	2.58	4.24	-43.95	1	6	-1	103	440.089	3	↓ MOL2 SDF SMILES Flexibase

62825140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dibromo-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 3,5-dibromo-2-[[(3R)-1,1-dioxoth…

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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)	2.58	4.31	-44.93	1	6	-1	103	440.089	3	↓ MOL2 SDF SMILES Flexibase

62825759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3,5-dimethyl-benzoic 2-[[(3S)-1,1-dioxothiolane-3-car…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	4.54	-51.49	1	6	-1	103	310.351	3	↓ MOL2 SDF SMILES Flexibase

62825760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3,5-dimethyl-benzoic 2-[[(3R)-1,1-dioxothiolane-3-car…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	4.52	-54.22	1	6	-1	103	310.351	3	↓ MOL2 SDF SMILES Flexibase

62826492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 3-bromo-2-[[(3S)-1,1-dioxothiola…

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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)	1.82	3.85	-50.16	1	6	-1	103	361.193	3	↓ MOL2 SDF SMILES Flexibase

62826493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]benzoic 3-bromo-2-[[(3R)-1,1-dioxothiola…

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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)	1.82	3.72	-48.36	1	6	-1	103	361.193	3	↓ MOL2 SDF SMILES Flexibase

66428837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(5-bromo-2-chloro-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(5-bromo-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)	2.43	3.33	-16.65	1	4	0	63	352.637	2	↓ MOL2 SDF SMILES Flexibase

66428838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5-bromo-2-chloro-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(5-bromo-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)	2.43	3.35	-17.86	1	4	0	63	352.637	2	↓ MOL2 SDF SMILES Flexibase

63009030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-fluoro-benzoic 4-[[(3S)-1,1-dioxothiolane-3-car…

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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)	1.02	2.76	-57.6	1	6	-1	103	300.287	3	↓ MOL2 SDF SMILES Flexibase

63009031

Analogs

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Popular Name: 4-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-fluoro-benzoic 4-[[(3R)-1,1-dioxothiolane-3-car…

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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)	1.02	2.77	-58.87	1	6	-1	103	300.287	3	↓ MOL2 SDF SMILES Flexibase

65549406

Analogs

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Popular Name: (3S)-N-ethyl-N-(o-tolyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-ethyl-N-(o-tolyl)-1,1-dio…

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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	5.27	-13.51	0	4	0	54	281.377	3	↓ MOL2 SDF SMILES Flexibase

65549410

Analogs

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Popular Name: (3R)-N-ethyl-N-(o-tolyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-ethyl-N-(o-tolyl)-1,1-dio…

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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	5.29	-14.39	0	4	0	54	281.377	3	↓ MOL2 SDF SMILES Flexibase

55591290

Analogs

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Popular Name: (3S)-N-[5-chloro-2-(propylcarbamoyl)phenyl]-1,1-dioxo-thiolane-3-carboxamide (3S)-N-[5-chloro-2-(propylcarbam…

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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)	1.70	2.94	-18.05	2	6	0	92	358.847	5	↓ MOL2 SDF SMILES Flexibase

55591291

Analogs

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Popular Name: (3R)-N-[5-chloro-2-(propylcarbamoyl)phenyl]-1,1-dioxo-thiolane-3-carboxamide (3R)-N-[5-chloro-2-(propylcarbam…

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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)	1.70	2.96	-19.35	2	6	0	92	358.847	5	↓ MOL2 SDF SMILES Flexibase

69739125

Analogs

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Popular Name: (3S)-N-[4-[butyl(methyl)amino]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3S)-N-[4-[butyl(methyl)amino]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)	2.56	4.99	-19.27	1	5	0	66	324.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	5.43	-87.29	2	5	0	68	325.454	6	↓ MOL2 SDF SMILES Flexibase

69739126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-[butyl(methyl)amino]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3R)-N-[4-[butyl(methyl)amino]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)	2.56	4.99	-20.27	1	5	0	66	324.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	5.42	-87.77	2	5	0	68	325.454	6	↓ MOL2 SDF SMILES Flexibase

67088394

Analogs

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Popular Name: (3S)-N-(2,3-difluorophenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(2,3-difluorophenyl)-1,1-…

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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)	1.25	2.27	-16.89	1	4	0	63	275.276	2	↓ MOL2 SDF SMILES Flexibase

67088396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2,3-difluorophenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(2,3-difluorophenyl)-1,1-…

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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)	1.25	2.27	-18.04	1	4	0	63	275.276	2	↓ MOL2 SDF SMILES Flexibase

40769856

Analogs

40769858

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Popular Name: (3S)-N-(4-amino-3-methoxy-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(4-amino-3-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)	0.49	-0.61	-19.92	3	6	0	98	284.337	3	↓ MOL2 SDF SMILES Flexibase

40769858

Analogs

40769856

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-amino-3-methoxy-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(4-amino-3-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)	0.49	-0.61	-21.06	3	6	0	98	284.337	3	↓ MOL2 SDF SMILES Flexibase

70286471

Analogs

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Popular Name: (3S)-N-(2-methyl-3-sulfamoyl-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(2-methyl-3-sulfamoyl-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)	0.06	-1.99	-26.21	3	7	0	123	332.403	3	↓ MOL2 SDF SMILES Flexibase

70286472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methyl-3-sulfamoyl-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(2-methyl-3-sulfamoyl-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)	0.06	-2	-27.37	3	7	0	123	332.403	3	↓ MOL2 SDF SMILES Flexibase

70286558

Analogs

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Popular Name: (3S)-N-(3-fluoro-5-sulfamoyl-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(3-fluoro-5-sulfamoyl-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)	-0.20	-2.88	-25.97	3	7	0	123	336.366	3	↓ MOL2 SDF SMILES Flexibase

70286559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-fluoro-5-sulfamoyl-phenyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(3-fluoro-5-sulfamoyl-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)	-0.20	-2.87	-27.02	3	7	0	123	336.366	3	↓ MOL2 SDF SMILES Flexibase

70286632

Analogs

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Popular Name: (3S)-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3S)-N-[2-[(E)-N'-hydroxycarbami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.71	-1.28	-19.31	4	7	0	122	297.336	3	↓ MOL2 SDF SMILES Flexibase

70286633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3R)-N-[2-[(E)-N'-hydroxycarbami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.71	-1.31	-20.98	4	7	0	122	297.336	3	↓ MOL2 SDF SMILES Flexibase

70286634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3S)-N-[4-[(E)-N'-hydroxycarbami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.67	-1.23	-22.11	4	7	0	122	297.336	3	↓ MOL2 SDF SMILES Flexibase

70286635

Analogs

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Popular Name: (3R)-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3R)-N-[4-[(E)-N'-hydroxycarbami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.67	-1.25	-26.54	4	7	0	122	297.336	3	↓ MOL2 SDF SMILES Flexibase

70286636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3S)-N-[3-[(E)-N'-hydroxycarbami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.69	-1.25	-23.78	4	7	0	122	297.336	3	↓ MOL2 SDF SMILES Flexibase

70286637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,1-dioxo-thiolane-3-carboxamide (3R)-N-[3-[(E)-N'-hydroxycarbami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.69	-1.25	-24.35	4	7	0	122	297.336	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66774
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 = 66774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66774&filter.purchasability=annotated

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', {
        "ring.id": "66774"        

    });
</script>

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