ZINC 12

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ZINC Item

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50652891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-(cyclobutylmethyl)-2-nitro-benzenesulfonamide 4-amino-N-(cyclobutylmethyl)-2-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)	1.01	2.98	-13.03	3	7	0	118	285.325	5	↓ MOL2 SDF SMILES Flexibase

50652892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(cyclobutylmethyl)-5-nitro-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-5-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)	1.42	2.59	-13.87	3	7	0	118	285.325	5	↓ MOL2 SDF SMILES Flexibase

50652894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(cyclobutylmethyl)-4-nitro-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-4-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)	1.42	2.52	-9.95	3	7	0	118	285.325	5	↓ MOL2 SDF SMILES Flexibase

50652896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(cyclobutylmethyl)-2-nitro-benzenesulfonamide 5-amino-N-(cyclobutylmethyl)-2-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)	1.01	2.98	-13.79	3	7	0	118	285.325	5	↓ MOL2 SDF SMILES Flexibase

50652898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-(methylamino)-2-nitro-benzenesulfonamide N-(cyclobutylmethyl)-4-(methylam…

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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)	1.79	3.9	-12.34	2	7	0	104	299.352	6	↓ MOL2 SDF SMILES Flexibase

50652899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-(ethylamino)-2-nitro-benzenesulfonamide N-(cyclobutylmethyl)-4-(ethylami…

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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)	2.17	4.71	-11.64	2	7	0	104	313.379	7	↓ MOL2 SDF SMILES Flexibase

50652902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(methylamino)-5-nitro-benzenesulfonamide N-(cyclobutylmethyl)-2-(methylam…

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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)	1.79	3.55	-13.41	2	7	0	104	299.352	6	↓ MOL2 SDF SMILES Flexibase

50652903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(ethylamino)-5-nitro-benzenesulfonamide N-(cyclobutylmethyl)-2-(ethylami…

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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)	2.17	4.35	-12.91	2	7	0	104	313.379	7	↓ MOL2 SDF SMILES Flexibase

50652905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(methylamino)-4-nitro-benzenesulfonamide N-(cyclobutylmethyl)-2-(methylam…

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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)	1.79	3.54	-9.79	2	7	0	104	299.352	6	↓ MOL2 SDF SMILES Flexibase

50652908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(ethylamino)-4-nitro-benzenesulfonamide N-(cyclobutylmethyl)-2-(ethylami…

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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)	2.17	4.34	-9.35	2	7	0	104	313.379	7	↓ MOL2 SDF SMILES Flexibase

50652910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-(methylamino)-3-nitro-benzenesulfonamide N-(cyclobutylmethyl)-4-(methylam…

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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)	1.79	3.31	-11.79	2	7	0	104	299.352	6	↓ MOL2 SDF SMILES Flexibase

50652912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-(ethylamino)-3-nitro-benzenesulfonamide N-(cyclobutylmethyl)-4-(ethylami…

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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)	2.17	4.11	-11.48	2	7	0	104	313.379	7	↓ MOL2 SDF SMILES Flexibase

50652913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-(ethylamino)benzenesulfonamide N-(cyclobutylmethyl)-4-(ethylami…

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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)	2.28	3.18	-8.77	2	4	0	58	268.382	6	↓ MOL2 SDF SMILES Flexibase

50652916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-(propylamino)benzenesulfonamide N-(cyclobutylmethyl)-4-(propylam…

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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)	2.79	3.93	-8.59	2	4	0	58	282.409	7	↓ MOL2 SDF SMILES Flexibase

50652924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(methylamino)benzenesulfonamide N-(cyclobutylmethyl)-2-(methylam…

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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)	1.86	2.84	-9.22	2	4	0	58	254.355	5	↓ MOL2 SDF SMILES Flexibase

50652926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(ethylamino)benzenesulfonamide N-(cyclobutylmethyl)-2-(ethylami…

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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)	2.23	3.63	-8.94	2	4	0	58	268.382	6	↓ MOL2 SDF SMILES Flexibase

50652927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(propylamino)benzenesulfonamide N-(cyclobutylmethyl)-2-(propylam…

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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)	2.74	4.4	-8.7	2	4	0	58	282.409	7	↓ MOL2 SDF SMILES Flexibase

50652929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-5-(methylamino)-2-nitro-benzenesulfonamide N-(cyclobutylmethyl)-5-(methylam…

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Activity (Go SEA)

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)	1.79	3.9	-13	2	7	0	104	299.352	6	↓ MOL2 SDF SMILES Flexibase

50652931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-5-(ethylamino)-2-nitro-benzenesulfonamide N-(cyclobutylmethyl)-5-(ethylami…

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Activity (Go SEA)

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

50652963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(methylamino)-5-methylsulfonyl-benzenesulfonamide N-(cyclobutylmethyl)-2-(methylam…

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Activity (Go SEA)

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)	0.70	0.38	-16.53	2	6	0	92	332.447	6	↓ MOL2 SDF SMILES Flexibase

50652970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-fluoro-6-(methylamino)-4-nitro-benzenesulfonamide N-(cyclobutylmethyl)-2-fluoro-6-…

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Activity (Go SEA)

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)	1.88	3.75	-9.23	2	7	0	104	317.342	6	↓ MOL2 SDF SMILES Flexibase

50652985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(cyclobutylmethyl)-5-methylsulfonyl-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-5-m…

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Activity (Go SEA)

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)	0.33	-0.58	-18.54	3	6	0	106	318.42	5	↓ MOL2 SDF SMILES Flexibase

50652990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(cyclobutylmethyl)-6-fluoro-4-nitro-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-6-f…

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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)	1.51	2.73	-9.66	3	7	0	118	303.315	5	↓ MOL2 SDF SMILES Flexibase

35633870

Analogs

35633871

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1S)-1-(propylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1S)-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)	3.02	5.71	-49.52	3	4	1	63	311.471	8	↓ MOL2 SDF SMILES Flexibase

35633871

Analogs

35633870

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1R)-1-(propylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1R)-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)	3.02	5.71	-47.93	3	4	1	63	311.471	8	↓ MOL2 SDF SMILES Flexibase

35633872

Analogs

35633873

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1S)-1-(ethylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1S)-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)	2.52	4.94	-48.63	3	4	1	63	297.444	7	↓ MOL2 SDF SMILES Flexibase

35633873

Analogs

35633872

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1R)-1-(ethylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1R)-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)	2.52	4.94	-47.01	3	4	1	63	297.444	7	↓ MOL2 SDF SMILES Flexibase

35633874

Analogs

35633875

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1S)-1-(methylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1S)-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)	2.14	4.1	-50.06	3	4	1	63	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	2.92	-7.84	2	4	0	58	282.409	6	↓ MOL2 SDF SMILES Flexibase

35633875

Analogs

35633874

Draw Identity 99% 90% 80% 70%

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

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Activity (Go SEA)

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)	2.14	4.09	-48.35	3	4	1	63	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	2.93	-8.64	2	4	0	58	282.409	6	↓ MOL2 SDF SMILES Flexibase

35633876

Analogs

35633877

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1S)-1-(propylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1S)-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)	3.05	5.72	-49.53	3	4	1	63	311.471	8	↓ MOL2 SDF SMILES Flexibase

35633877

Analogs

35633876

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1R)-1-(propylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1R)-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)	3.05	5.72	-48.37	3	4	1	63	311.471	8	↓ MOL2 SDF SMILES Flexibase

35633878

Analogs

35633879

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1S)-1-(ethylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1S)-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)	2.54	4.95	-48.58	3	4	1	63	297.444	7	↓ MOL2 SDF SMILES Flexibase

35633879

Analogs

35633878

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1R)-1-(ethylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1R)-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)	2.54	4.95	-47.56	3	4	1	63	297.444	7	↓ MOL2 SDF SMILES Flexibase

35633880

Analogs

35633881

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1S)-1-(methylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1S)-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)	2.17	4.1	-49.87	3	4	1	63	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	2.94	-7.87	2	4	0	58	282.409	6	↓ MOL2 SDF SMILES Flexibase

35633881

Analogs

35633880

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1R)-1-(methylamino)ethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1R)-1-(…

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Activity (Go SEA)

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)	2.17	4.11	-48.7	3	4	1	63	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	2.93	-8.58	2	4	0	58	282.409	6	↓ MOL2 SDF SMILES Flexibase

35633990

Analogs

35633991

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1S)-1-hydroxyethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1S)-1-h…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	1.75	-9.93	2	4	0	66	269.366	5	↓ MOL2 SDF SMILES Flexibase

35633991

Analogs

35633990

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-4-[(1R)-1-hydroxyethyl]benzenesulfonamide N-(cyclobutylmethyl)-4-[(1R)-1-h…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	1.71	-10.22	2	4	0	66	269.366	5	↓ MOL2 SDF SMILES Flexibase

35633992

Analogs

35633993

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1S)-1-hydroxyethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1S)-1-h…

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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)	1.59	1.75	-9.29	2	4	0	66	269.366	5	↓ MOL2 SDF SMILES Flexibase

35633993

Analogs

35633992

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-[(1R)-1-hydroxyethyl]benzenesulfonamide N-(cyclobutylmethyl)-3-[(1R)-1-h…

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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)	1.59	1.71	-9.73	2	4	0	66	269.366	5	↓ MOL2 SDF SMILES Flexibase

61454981

Analogs

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Popular Name: 3-amino-N-(cyclobutylmethyl)-N-methyl-benzenesulfonamide 3-amino-N-(cyclobutylmethyl)-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)	1.35	3.27	-9.46	2	4	0	63	254.355	4	↓ MOL2 SDF SMILES Flexibase

61454983

Analogs

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Popular Name: 2-amino-N-(cyclobutylmethyl)-N-methyl-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-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)	1.73	3.7	-9.64	2	4	0	63	254.355	4	↓ MOL2 SDF SMILES Flexibase

61454988

Analogs

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Popular Name: 4-amino-N-(cyclobutylmethyl)-N-methyl-benzenesulfonamide 4-amino-N-(cyclobutylmethyl)-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)	1.37	3.27	-9.72	2	4	0	63	254.355	4	↓ MOL2 SDF SMILES Flexibase

61454991

Analogs

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Popular Name: 4-amino-2-chloro-N-(cyclobutylmethyl)-N-methyl-benzenesulfonamide 4-amino-2-chloro-N-(cyclobutylme…

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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)	1.98	3.51	-9.6	2	4	0	63	288.8	4	↓ MOL2 SDF SMILES Flexibase

61454999

Analogs

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Popular Name: 3-amino-N-(cyclobutylmethyl)-4-hydroxy-N-methyl-benzenesulfonamide 3-amino-N-(cyclobutylmethyl)-4-h…

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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	0.54	-10.34	3	5	0	84	270.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	1.3	-43	2	5	-1	86	269.346	4	↓ MOL2 SDF SMILES Flexibase

61455000

Analogs

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Popular Name: 3-amino-N-(cyclobutylmethyl)-4-fluoro-N-methyl-benzenesulfonamide 3-amino-N-(cyclobutylmethyl)-4-f…

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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)	1.87	3.36	-8.51	2	4	0	63	272.345	4	↓ MOL2 SDF SMILES Flexibase

61455015

Analogs

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Popular Name: 2-amino-N-(cyclobutylmethyl)-4-methoxy-N-methyl-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-4-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)	1.76	3	-9.82	2	5	0	73	284.381	5	↓ MOL2 SDF SMILES Flexibase

61455024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(cyclobutylmethyl)-N,4,5-trimethyl-benzenesulfonamide 2-amino-N-(cyclobutylmethyl)-N,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)	2.53	4.79	-9.97	2	4	0	63	282.409	4	↓ MOL2 SDF SMILES Flexibase

61455032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-(cyclobutylmethyl)-2-fluoro-N-methyl-benzenesulfonamide 4-amino-N-(cyclobutylmethyl)-2-f…

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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	3.21	-10.5	2	4	0	63	272.345	4	↓ MOL2 SDF SMILES Flexibase

61455040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-chloro-N-(cyclobutylmethyl)-N-methyl-benzenesulfonamide 2-amino-4-chloro-N-(cyclobutylme…

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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)	2.38	4.22	-8.31	2	4	0	63	288.8	4	↓ MOL2 SDF SMILES Flexibase

61455063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(cyclobutylmethyl)-N,2-dimethyl-benzenesulfonamide 5-amino-N-(cyclobutylmethyl)-N,2…

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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	3.48	-8.88	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11152
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 = 11152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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