ZINC 12

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)	-0.01	-4.87	-19.09	4	7	0	127	320.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	-4.11	-50.2	3	7	-1	129	319.384	3	↓ MOL2 SDF SMILES Flexibase

36330847

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-4-fluoro-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	0.37	-2.06	-18.31	3	6	0	106	322.383	3	↓ MOL2 SDF SMILES Flexibase

36330848

Analogs

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Popular Name: 2-amino-N-(1,1-dioxothian-4-yl)-4-methoxy-benzenesulfonamide 2-amino-N-(1,1-dioxothian-4-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)	0.26	-2.52	-18.45	3	7	0	116	334.419	4	↓ MOL2 SDF SMILES Flexibase

36330850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(1,1-dioxothian-4-yl)-4,5-dimethyl-benzenesulfonamide 2-amino-N-(1,1-dioxothian-4-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)	1.03	-0.38	-17.9	3	6	0	106	332.447	3	↓ MOL2 SDF SMILES Flexibase

36330854

Analogs

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Popular Name: 2-amino-4-chloro-N-(1,1-dioxothian-4-yl)benzenesulfonamide 2-amino-4-chloro-N-(1,1-dioxothi…

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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)	0.89	-1.29	-17.4	3	6	0	106	338.838	3	↓ MOL2 SDF SMILES Flexibase

36330855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(1,1-dioxothian-4-yl)-2-methyl-benzenesulfonamide 5-amino-N-(1,1-dioxothian-4-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)	0.25	-1.13	-18.15	3	6	0	106	318.42	3	↓ MOL2 SDF SMILES Flexibase

36330859

Analogs

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Popular Name: 5-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzenesulfonamide 5-amino-2-chloro-N-(1,1-dioxothi…

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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)	0.48	-1.45	-18.26	3	6	0	106	338.838	3	↓ MOL2 SDF SMILES Flexibase

36330860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(1,1-dioxothian-4-yl)-2-methoxy-benzenesulfonamide 5-amino-N-(1,1-dioxothian-4-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)	-0.14	-2.25	-19.67	3	7	0	116	334.419	4	↓ MOL2 SDF SMILES Flexibase

36330862

Analogs

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Popular Name: 5-amino-N-(1,1-dioxothian-4-yl)-2,4-difluoro-benzenesulfonamide 5-amino-N-(1,1-dioxothian-4-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)	0.46	-2.48	-16.66	3	6	0	106	340.373	3	↓ MOL2 SDF SMILES Flexibase

36330864

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-4,5-dimethyl-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	1.03	-0.82	-18.34	3	6	0	106	332.447	3	↓ MOL2 SDF SMILES Flexibase

36330866

Analogs

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Popular Name: 3-amino-4-chloro-N-(1,1-dioxothian-4-yl)benzenesulfonamide 3-amino-4-chloro-N-(1,1-dioxothi…

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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)	0.89	-1.57	-17.93	3	6	0	106	338.838	3	↓ MOL2 SDF SMILES Flexibase

36330868

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-4-methyl-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	0.66	-1.37	-18.23	3	6	0	106	318.42	3	↓ MOL2 SDF SMILES Flexibase

36330870

Analogs

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Popular Name: 5-amino-N-(1,1-dioxothian-4-yl)-2,3-dimethyl-benzenesulfonamide 5-amino-N-(1,1-dioxothian-4-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)	0.63	-0.82	-17.93	3	6	0	106	332.447	3	↓ MOL2 SDF SMILES Flexibase

36330872

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-2-methyl-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	0.63	-1	-18.11	3	6	0	106	318.42	3	↓ MOL2 SDF SMILES Flexibase

36330874

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-4-methoxy-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	0.26	-2.73	-18.69	3	7	0	116	334.419	4	↓ MOL2 SDF SMILES Flexibase

36330875

Analogs

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Popular Name: 3-amino-5-chloro-N-(1,1-dioxothian-4-yl)-4-methyl-benzenesulfonamide 3-amino-5-chloro-N-(1,1-dioxothi…

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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)	1.26	-0.93	-17.72	3	6	0	106	352.865	3	↓ MOL2 SDF SMILES Flexibase

36330877

Analogs

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Popular Name: 2-amino-N-(1,1-dioxothian-4-yl)-4-fluoro-benzenesulfonamide 2-amino-N-(1,1-dioxothian-4-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)	0.37	-1.75	-17.76	3	6	0	106	322.383	3	↓ MOL2 SDF SMILES Flexibase

36330878

Analogs

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Popular Name: 2-amino-N-(1,1-dioxothian-4-yl)benzenesulfonamide 2-amino-N-(1,1-dioxothian-4-yl)b…

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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)	0.23	-1.82	-17.77	3	6	0	106	304.393	3	↓ MOL2 SDF SMILES Flexibase

36330880

Analogs

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Popular Name: 4-amino-N-(1,1-dioxothian-4-yl)benzenesulfonamide 4-amino-N-(1,1-dioxothian-4-yl)b…

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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)	-0.13	-2.15	-18.5	3	6	0	106	304.393	3	↓ MOL2 SDF SMILES Flexibase

36330882

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-4-ethyl-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	1.12	-0.62	-18	3	6	0	106	332.447	4	↓ MOL2 SDF SMILES Flexibase

36330883

Analogs

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Popular Name: 4-amino-2-cyano-N-(1,1-dioxothian-4-yl)benzenesulfonamide 4-amino-2-cyano-N-(1,1-dioxothia…

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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	-1.86	-21.76	3	7	0	130	329.403	3	↓ MOL2 SDF SMILES Flexibase

36330885

Analogs

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Popular Name: 6-amino-N-(1,1-dioxothian-4-yl)-2,3-dimethyl-benzenesulfonamide 6-amino-N-(1,1-dioxothian-4-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)	1.03	-0.38	-16.89	3	6	0	106	332.447	3	↓ MOL2 SDF SMILES Flexibase

36330887

Analogs

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Popular Name: 4-amino-N-(1,1-dioxothian-4-yl)-2-methoxy-benzenesulfonamide 4-amino-N-(1,1-dioxothian-4-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)	-0.14	-2.24	-20.04	3	7	0	116	334.419	4	↓ MOL2 SDF SMILES Flexibase

36330889

Analogs

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Popular Name: 5-amino-N-(1,1-dioxothian-4-yl)-2-ethyl-benzenesulfonamide 5-amino-N-(1,1-dioxothian-4-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)	0.72	-0.4	-17.43	3	6	0	106	332.447	4	↓ MOL2 SDF SMILES Flexibase

36330890

Analogs

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Popular Name: 2-amino-4,6-dichloro-N-(1,1-dioxothian-4-yl)benzenesulfonamide 2-amino-4,6-dichloro-N-(1,1-diox…

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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	-0.45	-17.07	3	6	0	106	373.283	3	↓ MOL2 SDF SMILES Flexibase

36330892

Analogs

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Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-5-methyl-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	0.25	-1.48	-18.16	3	6	0	106	318.42	3	↓ MOL2 SDF SMILES Flexibase

36330895

Analogs

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Popular Name: 5-amino-N-(1,1-dioxothian-4-yl)-2-fluoro-benzenesulfonamide 5-amino-N-(1,1-dioxothian-4-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)	-0.04	-2.56	-17.79	3	6	0	106	322.383	3	↓ MOL2 SDF SMILES Flexibase

36330897

Analogs

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Popular Name: 4-amino-2-bromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide 4-amino-2-bromo-N-(1,1-dioxothia…

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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)	0.61	-1.41	-18.04	3	6	0	106	383.289	3	↓ MOL2 SDF SMILES Flexibase

36330899

Analogs

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Popular Name: 2-amino-N-(1,1-dioxothian-4-yl)-4-methyl-benzenesulfonamide 2-amino-N-(1,1-dioxothian-4-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)	0.66	-1.16	-17.6	3	6	0	106	318.42	3	↓ MOL2 SDF SMILES Flexibase

36330901

Analogs

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Popular Name: 4-amino-N-(1,1-dioxothian-4-yl)-2-methyl-benzenesulfonamide 4-amino-N-(1,1-dioxothian-4-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)	0.25	-1.13	-18.32	3	6	0	106	318.42	3	↓ MOL2 SDF SMILES Flexibase

36330902

Analogs

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Popular Name: 4-amino-2,6-dichloro-N-(1,1-dioxothian-4-yl)benzenesulfonamide 4-amino-2,6-dichloro-N-(1,1-diox…

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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)	1.08	-0.95	-17.52	3	6	0	106	373.283	3	↓ MOL2 SDF SMILES Flexibase

36330904

Analogs

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Popular Name: 5-amino-3-chloro-N-(1,1-dioxothian-4-yl)-2-fluoro-benzenesulfonamide 5-amino-3-chloro-N-(1,1-dioxothi…

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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)	0.57	-2.07	-17.22	3	6	0	106	356.828	3	↓ MOL2 SDF SMILES Flexibase

36330906

Analogs

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Popular Name: 2-amino-4-bromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide 2-amino-4-bromo-N-(1,1-dioxothia…

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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	-1.19	-17.4	3	6	0	106	383.289	3	↓ MOL2 SDF SMILES Flexibase

36330907

Analogs

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Popular Name: 4-amino-2,6-dibromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide 4-amino-2,6-dibromo-N-(1,1-dioxo…

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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)	1.35	-0.7	-16.87	3	6	0	106	462.185	3	↓ MOL2 SDF SMILES Flexibase

36330909

Analogs

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Popular Name: 2-amino-4,6-dibromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide 2-amino-4,6-dibromo-N-(1,1-dioxo…

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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)	1.75	-0.18	-16.68	3	6	0	106	462.185	3	↓ MOL2 SDF SMILES Flexibase

36330911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(1,1-dioxothian-4-yl)-2,6-dimethyl-benzenesulfonamide 3-amino-N-(1,1-dioxothian-4-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)	1.03	-0.51	-17.31	3	6	0	106	332.447	3	↓ MOL2 SDF SMILES Flexibase

36331482

Analogs

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Popular Name: 3-[(1,1-dioxothian-4-yl)sulfamoyl]benzoic 3-[(1,1-dioxothian-4-yl)sulfamoy…

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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)	0.68	0.54	-62.36	1	7	-1	120	332.379	4	↓ MOL2 SDF SMILES Flexibase

36331487

Analogs

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Popular Name: 4-[(1,1-dioxothian-4-yl)sulfamoyl]benzoic 4-[(1,1-dioxothian-4-yl)sulfamoy…

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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	0.54	-58.03	1	7	-1	120	332.379	4	↓ MOL2 SDF SMILES Flexibase

36331756

Analogs

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Popular Name: 3-(aminomethyl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide 3-(aminomethyl)-N-(1,1-dioxothia…

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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)	-0.04	-2	-66.12	4	6	1	108	319.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	-2.4	-18.36	3	6	0	106	318.42	4	↓ MOL2 SDF SMILES Flexibase

36331757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide 2-(aminomethyl)-N-(1,1-dioxothia…

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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	-1.39	-57.36	4	6	1	108	319.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	-1.77	-16.84	3	6	0	106	318.42	4	↓ MOL2 SDF SMILES Flexibase

36331758

Analogs

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Popular Name: 4-(aminomethyl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide 4-(aminomethyl)-N-(1,1-dioxothia…

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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)	-0.02	-1.99	-67.09	4	6	1	108	319.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	-2.39	-18.05	3	6	0	106	318.42	4	↓ MOL2 SDF SMILES Flexibase

36331779

Analogs

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Popular Name: N-(1,1-dioxothian-4-yl)-4-fluoro-benzenesulfonamide N-(1,1-dioxothian-4-yl)-4-fluoro…

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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)	0.96	0.05	-18.05	1	5	0	80	307.368	3	↓ MOL2 SDF SMILES Flexibase

36331782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothian-4-yl)-2-fluoro-benzenesulfonamide N-(1,1-dioxothian-4-yl)-2-fluoro…

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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)	0.91	-0.43	-17.47	1	5	0	80	307.368	3	↓ MOL2 SDF SMILES Flexibase

36332067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyano-N-(1,1-dioxothian-4-yl)benzenesulfonamide 3-cyano-N-(1,1-dioxothian-4-yl)b…

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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)	0.53	0.38	-22.58	1	6	0	104	314.388	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13943
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 = 13943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13943&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": "13943"        

    });
</script>

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