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ZINC Item

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50652992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-2-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-amino-N-methyl-2-nitro-N-[(3R)…

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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)	0.86	4.35	-19.83	2	7	0	109	317.392	4	↓ MOL2 SDF SMILES Flexibase

50652994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-2-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-amino-N-methyl-2-nitro-N-[(3S)…

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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)	0.86	4.35	-22.26	2	7	0	109	317.392	4	↓ MOL2 SDF SMILES Flexibase

50652995

Analogs

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Popular Name: 2-amino-N-methyl-5-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-N-methyl-5-nitro-N-[(3R)…

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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

50652997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-methyl-5-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-N-methyl-5-nitro-N-[(3S)…

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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

50652999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-methyl-4-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-N-methyl-4-nitro-N-[(3R)…

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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	3.88	-10.56	2	7	0	109	317.392	4	↓ MOL2 SDF SMILES Flexibase

50653001

Analogs

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Popular Name: 2-amino-N-methyl-4-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-N-methyl-4-nitro-N-[(3S)…

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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	3.91	-10.88	2	7	0	109	317.392	4	↓ MOL2 SDF SMILES Flexibase

50653002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-2-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 5-amino-N-methyl-2-nitro-N-[(3R)…

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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)	0.86	4.38	-21.62	2	7	0	109	317.392	4	↓ MOL2 SDF SMILES Flexibase

50653004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-2-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 5-amino-N-methyl-2-nitro-N-[(3S)…

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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)	0.86	4.35	-23.94	2	7	0	109	317.392	4	↓ MOL2 SDF SMILES Flexibase

50653006

Analogs

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Popular Name: N-methyl-4-(methylamino)-2-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-(methylamino)-2-nitro…

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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)	1.64	5.4	-19.16	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653007

Analogs

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Popular Name: N-methyl-4-(methylamino)-2-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-(methylamino)-2-nitro…

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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)	1.64	5.33	-21.56	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653009

Analogs

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Popular Name: N-methyl-2-(methylamino)-5-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(methylamino)-5-nitro…

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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)	1.64	5.04	-13.56	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653011

Analogs

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Popular Name: N-methyl-2-(methylamino)-5-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(methylamino)-5-nitro…

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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)	1.64	4.94	-14.37	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653012

Analogs

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Popular Name: N-methyl-2-(methylamino)-4-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(methylamino)-4-nitro…

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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)	1.64	5.03	-10.07	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(methylamino)-4-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(methylamino)-4-nitro…

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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)	1.64	4.93	-10.66	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653016

Analogs

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Popular Name: N-methyl-4-(methylamino)-3-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-(methylamino)-3-nitro…

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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)	1.64	4.58	-12.68	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-(methylamino)-3-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-(methylamino)-3-nitro…

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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)	1.64	4.53	-13.07	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653019

Analogs

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Popular Name: 4-(ethylamino)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-(ethylamino)-N-methyl-N-[(3R)-…

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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)	2.13	4.44	-8.89	1	4	0	49	300.449	5	↓ MOL2 SDF SMILES Flexibase

50653020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(ethylamino)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-(ethylamino)-N-methyl-N-[(3S)-…

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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)	2.13	4.4	-9.22	1	4	0	49	300.449	5	↓ MOL2 SDF SMILES Flexibase

50653022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-(propylamino)-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-(propylamino)-N-[(3R)…

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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)	2.63	5.19	-8.69	1	4	0	49	314.476	6	↓ MOL2 SDF SMILES Flexibase

50653024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-(propylamino)-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-(propylamino)-N-[(3S)…

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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)	2.63	5.16	-9.07	1	4	0	49	314.476	6	↓ MOL2 SDF SMILES Flexibase

50653036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(methylamino)-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(methylamino)-N-[(3R)…

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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	4.32	-9.25	1	4	0	49	286.422	4	↓ MOL2 SDF SMILES Flexibase

50653038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(methylamino)-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(methylamino)-N-[(3S)…

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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	4.23	-9.65	1	4	0	49	286.422	4	↓ MOL2 SDF SMILES Flexibase

50653040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-(ethylamino)-N-methyl-N-[(3R)-…

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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)	2.08	4.98	-8.97	1	4	0	49	300.449	5	↓ MOL2 SDF SMILES Flexibase

50653042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-(ethylamino)-N-methyl-N-[(3S)-…

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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)	2.08	5.03	-9.41	1	4	0	49	300.449	5	↓ MOL2 SDF SMILES Flexibase

50653044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(propylamino)-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(propylamino)-N-[(3R)…

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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	5.72	-8.71	1	4	0	49	314.476	6	↓ MOL2 SDF SMILES Flexibase

50653046

Analogs

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Popular Name: N-methyl-2-(propylamino)-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-2-(propylamino)-N-[(3S)…

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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	5.79	-9.14	1	4	0	49	314.476	6	↓ MOL2 SDF SMILES Flexibase

50653048

Analogs

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Popular Name: N-methyl-5-(methylamino)-2-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-5-(methylamino)-2-nitro…

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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)	1.64	5.38	-20.46	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653050

Analogs

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Popular Name: N-methyl-5-(methylamino)-2-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-5-(methylamino)-2-nitro…

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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)	1.64	5.28	-23.03	1	7	0	95	331.419	5	↓ MOL2 SDF SMILES Flexibase

50653128

Analogs

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Popular Name: 2-amino-N-methyl-5-methylsulfonyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-N-methyl-5-methylsulfony…

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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)	0.18	0.72	-16.95	2	6	0	98	350.487	4	↓ MOL2 SDF SMILES Flexibase

50653129

Analogs

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Popular Name: 2-amino-N-methyl-5-methylsulfonyl-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-N-methyl-5-methylsulfony…

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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)	0.18	0.75	-17.27	2	6	0	98	350.487	4	↓ MOL2 SDF SMILES Flexibase

50653135

Analogs

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Popular Name: 2-amino-6-fluoro-N-methyl-4-nitro-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-6-fluoro-N-methyl-4-nitr…

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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)	1.36	4.09	-10.19	2	7	0	109	335.382	4	↓ MOL2 SDF SMILES Flexibase

50653137

Analogs

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Popular Name: 2-amino-6-fluoro-N-methyl-4-nitro-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-amino-6-fluoro-N-methyl-4-nitr…

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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)	1.36	4.12	-10.62	2	7	0	109	335.382	4	↓ MOL2 SDF SMILES Flexibase

35633862

Analogs

35633863

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Popular Name: 3-[(1S)-1-(ethylamino)ethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 3-[(1S)-1-(ethylamino)ethyl]-N-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)	2.37	6.2	-48.2	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase

35633863

Analogs

35633862

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Popular Name: 3-[(1R)-1-(ethylamino)ethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 3-[(1R)-1-(ethylamino)ethyl]-N-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)	2.37	6.2	-47	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase

35633864

Analogs

35633865

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-[(1S)-1-(methylamino)ethyl]-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-3-[(1S)-1-(methylamino)…

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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)	1.99	5.36	-49.61	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.18	-8.11	1	4	0	49	314.476	5	↓ MOL2 SDF SMILES Flexibase

35633865

Analogs

35633864

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Popular Name: N-methyl-3-[(1R)-1-(methylamino)ethyl]-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-3-[(1R)-1-(methylamino)…

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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)	1.99	5.36	-48.33	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.18	-8.85	1	4	0	49	314.476	5	↓ MOL2 SDF SMILES Flexibase

35633866

Analogs

35633867

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Popular Name: 4-[(1S)-1-(ethylamino)ethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-[(1S)-1-(ethylamino)ethyl]-N-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)	2.39	6.21	-49.06	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.12	-8.16	1	4	0	49	328.503	6	↓ MOL2 SDF SMILES Flexibase

35633867

Analogs

35633866

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(ethylamino)ethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-[(1R)-1-(ethylamino)ethyl]-N-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)	2.39	6.21	-48.1	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.09	-7.7	1	4	0	49	328.503	6	↓ MOL2 SDF SMILES Flexibase

35633868

Analogs

35633869

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Popular Name: N-methyl-4-[(1S)-1-(methylamino)ethyl]-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-[(1S)-1-(methylamino)…

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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)	2.01	5.37	-50.41	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.19	-8.01	1	4	0	49	314.476	5	↓ MOL2 SDF SMILES Flexibase

35633869

Analogs

35633868

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-[(1R)-1-(methylamino)ethyl]-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide N-methyl-4-[(1R)-1-(methylamino)…

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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)	2.01	5.37	-49.33	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.19	-8.71	1	4	0	49	314.476	5	↓ MOL2 SDF SMILES Flexibase

35633982

Analogs

35633983

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Popular Name: 4-[(1S)-1-hydroxyethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-[(1S)-1-hydroxyethyl]-N-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)	1.46	3.01	-10.03	1	4	0	58	301.433	4	↓ MOL2 SDF SMILES Flexibase

35633983

Analogs

35633982

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Popular Name: 4-[(1R)-1-hydroxyethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 4-[(1R)-1-hydroxyethyl]-N-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)	1.46	2.98	-10.24	1	4	0	58	301.433	4	↓ MOL2 SDF SMILES Flexibase

35633984

Analogs

35633985

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Popular Name: 3-[(1S)-1-hydroxyethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 3-[(1S)-1-hydroxyethyl]-N-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)	1.44	3	-9.6	1	4	0	58	301.433	4	↓ MOL2 SDF SMILES Flexibase

35633985

Analogs

35633984

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-hydroxyethyl]-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 3-[(1R)-1-hydroxyethyl]-N-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)	1.44	2.97	-9.95	1	4	0	58	301.433	4	↓ MOL2 SDF SMILES Flexibase

40446135

Analogs

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Popular Name: 2,4-dibromo-N-(2-methoxyethyl)-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2,4-dibromo-N-(2-methoxyethyl)-N…

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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)	3.43	6.17	-6.9	0	4	0	47	459.225	6	↓ MOL2 SDF SMILES Flexibase

40446136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-N-(2-methoxyethyl)-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2,4-dibromo-N-(2-methoxyethyl)-N…

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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)	3.43	6.16	-7.67	0	4	0	47	459.225	6	↓ MOL2 SDF SMILES Flexibase

40446137

Analogs

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Popular Name: 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-[(3R)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-bromo-4-fluoro-N-(2-methoxyeth…

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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)	2.78	5.63	-7.21	0	4	0	47	398.319	6	↓ MOL2 SDF SMILES Flexibase

40446138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-[(3S)-tetrahydrothiophen-3-yl]benzenesulfonamide 2-bromo-4-fluoro-N-(2-methoxyeth…

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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)	2.78	5.61	-8.01	0	4	0	47	398.319	6	↓ MOL2 SDF SMILES Flexibase

70303010

Analogs

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Popular Name: methyl 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)	1.94	6.3	-12.44	0	5	0	64	329.443	6	↓ MOL2 SDF SMILES Flexibase

70303011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.94	6.33	-12.37	0	5	0	64	329.443	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11189
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 = 11189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11189&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": "11189"        

    });
</script>

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