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)	2.39	7.4	-52.41	4	7	1	89	409.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.94	-15.65	3	7	0	88	408.409	6	↓ MOL2 SDF SMILES Flexibase

53631730

Analogs

39702846

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-[[2-(1H-imidazol-5-yl)ethylamino]methylene]-5-meth (4Z)-2-[(2S)-2,3-dihydro-1,3-ben…

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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)	1.48	6.86	-55.22	4	7	1	89	355.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	6.4	-19.75	3	7	0	88	354.439	5	↓ MOL2 SDF SMILES Flexibase

53632966

Analogs

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Popular Name: (2R)-2-[[(1E)-1-[1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-3-methyl-5-oxo-pyrazol-4-ylidene]ethyl]a (2R)-2-[[(1E)-1-[1-[(2S)-2,3-dih…

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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)	-0.30	8.17	-63.63	4	9	0	129	412.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	8.05	-50.18	3	9	-1	128	411.467	6	↓ MOL2 SDF SMILES Flexibase

13128486

Analogs

13128487

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Popular Name: [5-(dimethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]methyl [5-(dimethylsulfamoyl)-1-ethyl-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)	2.38	9.78	-25.16	0	9	0	102	500.602	7	↓ MOL2 SDF SMILES Flexibase

13128487

Analogs

13128486

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(dimethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]methyl [5-(dimethylsulfamoyl)-1-ethyl-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)	2.38	9.77	-23.32	0	9	0	102	500.602	7	↓ MOL2 SDF SMILES Flexibase

25462076

Analogs

25462082

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Popular Name: (8aR)-7-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8,8a-dihydrothiazolo[2,3-b]pyrimidin-5-one (8aR)-7-[(5-amino-1,3,4-thiadiaz…

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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	2.31	-16.55	3	6	0	84	299.406	3	↓ MOL2 SDF SMILES Flexibase

25462082

Analogs

25462076

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Popular Name: (8aS)-7-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8,8a-dihydrothiazolo[2,3-b]pyrimidin-5-one (8aS)-7-[(5-amino-1,3,4-thiadiaz…

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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	2.34	-16.84	3	6	0	84	299.406	3	↓ MOL2 SDF SMILES Flexibase

56870966

Analogs

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Popular Name: (5R,6S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic (5R,6S)-3,6-dimethyl-7-oxo-4-thi…

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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	1.94	-57.4	0	4	-1	60	198.223	1	↓ MOL2 SDF SMILES Flexibase

56870967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic (5R,6R)-3,6-dimethyl-7-oxo-4-thi…

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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	1.88	-58.6	0	4	-1	60	198.223	1	↓ MOL2 SDF SMILES Flexibase

56870968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic (5S,6S)-3,6-dimethyl-7-oxo-4-thi…

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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	1.89	-58.4	0	4	-1	60	198.223	1	↓ MOL2 SDF SMILES Flexibase

56870969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic (5S,6R)-3,6-dimethyl-7-oxo-4-thi…

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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	1.95	-57.24	0	4	-1	60	198.223	1	↓ MOL2 SDF SMILES Flexibase

59817326

Analogs

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Popular Name: [(2R)-3-methyl-2H-1,3-benzothiazol-2-yl]thiourea [(2R)-3-methyl-2H-1,3-benzothiaz…

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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)	1.85	4.2	-13.44	3	3	0	41	225.342	2	↓ MOL2 SDF SMILES Flexibase

59817329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-methyl-2H-1,3-benzothiazol-2-yl]thiourea [(2S)-3-methyl-2H-1,3-benzothiaz…

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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)	1.85	4.15	-13.32	3	3	0	41	225.342	2	↓ MOL2 SDF SMILES Flexibase

14015614

Analogs

3525673
3525675
3527960

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3-chloro-4-cyano-phenyl)amino]-2-oxo-ethyl] [2-[(3-chloro-4-cyano-phenyl)ami…

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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)	2.62	10.2	-23.07	1	7	0	100	427.869	5	↓ MOL2 SDF SMILES Flexibase

14015617

Analogs

3525673
3525675
3527960

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Popular Name: [2-[(3-chloro-4-cyano-phenyl)amino]-2-oxo-ethyl] [2-[(3-chloro-4-cyano-phenyl)ami…

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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)	2.62	10.24	-23.34	1	7	0	100	427.869	5	↓ MOL2 SDF SMILES Flexibase

14226423

Analogs

14226426

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-3a-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[5,1-b][1,3]benzothiazo (3aS)-3a-[4-(2-fluorophenyl)sulf…

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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	7.17	-25.17	0	7	0	78	461.54	3	↓ MOL2 SDF SMILES Flexibase

14226426

Analogs

14226423

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-3a-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[5,1-b][1,3]benzothiazo (3aR)-3a-[4-(2-fluorophenyl)sulf…

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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	7.19	-23.76	0	7	0	78	461.54	3	↓ MOL2 SDF SMILES Flexibase

14236936

Analogs

14236939

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl [3-(2-methoxyphenyl)-1,2,4-oxadi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.71	-19.17	0	8	0	95	423.45	6	↓ MOL2 SDF SMILES Flexibase

14236939

Analogs

14236936

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl [3-(2-methoxyphenyl)-1,2,4-oxadi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.73	-18.86	0	8	0	95	423.45	6	↓ MOL2 SDF SMILES Flexibase

14240018

Analogs

14240020

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Popular Name: [2-(2-furyl)-2-oxo-ethyl] [2-(2-furyl)-2-oxo-ethyl]

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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	9.24	-17.15	0	6	0	77	343.36	5	↓ MOL2 SDF SMILES Flexibase

14240020

Analogs

14240018

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Popular Name: [2-(2-furyl)-2-oxo-ethyl] [2-(2-furyl)-2-oxo-ethyl]

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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	9.24	-17.28	0	6	0	77	343.36	5	↓ MOL2 SDF SMILES Flexibase

14244010

Analogs

14244011
14244012
14244013

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Popular Name: [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.08	-22.86	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14244011

Analogs

14244012
14244013
14244010

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Popular Name: [(1S)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.13	-24.33	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14244012

Analogs

14244013
14244010
14244011

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.05	-27.88	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14244013

Analogs

14244010
14244011

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.1	-23.05	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14250513

Analogs

14250515

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Popular Name: (3-ethoxycarbonyl-2-furyl)methyl (3-ethoxycarbonyl-2-furyl)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)	2.44	10.18	-19.34	0	7	0	86	387.413	7	↓ MOL2 SDF SMILES Flexibase

14250515

Analogs

14250513

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Popular Name: (3-ethoxycarbonyl-2-furyl)methyl (3-ethoxycarbonyl-2-furyl)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)	2.44	10.16	-17.86	0	7	0	86	387.413	7	↓ MOL2 SDF SMILES Flexibase

14801962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxa (3aS)-N-[4-(1,3-benzoxazol-2-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)	4.11	8.6	-23.33	1	6	0	75	427.485	3	↓ MOL2 SDF SMILES Flexibase

14801964

Analogs

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Popular Name: (3aR)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxa (3aR)-N-[4-(1,3-benzoxazol-2-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)	4.11	8.58	-23.33	1	6	0	75	427.485	3	↓ MOL2 SDF SMILES Flexibase

63753158

Analogs

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Popular Name: (4R)-N-[4-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-2-methyl-phenyl]-4H-imidazole-4-sulfonamide (4R)-N-[4-[(2S)-2,3-dihydro-1,3-…

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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)	3.03	6.24	-48.71	3	6	0	90	372.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	5.72	-55.4	2	6	-1	89	371.467	4	↓ MOL2 SDF SMILES Flexibase

63753172

Analogs

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Popular Name: (4R)-N-[4-[(2R)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]-4H-imidazole-4-sulfonamide (4R)-N-[4-[(2R)-6-methoxy-2,3-di…

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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)	2.69	4.76	-48.7	3	7	0	99	388.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.26	-55.16	2	7	-1	98	387.466	5	↓ MOL2 SDF SMILES Flexibase

63753174

Analogs

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Popular Name: (4R)-N-[4-[(2S)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]-4H-imidazole-4-sulfonamide (4R)-N-[4-[(2S)-6-methoxy-2,3-di…

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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)	2.69	4.76	-48.72	3	7	0	99	388.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.26	-54.65	2	7	-1	98	387.466	5	↓ MOL2 SDF SMILES Flexibase

63948128

Analogs

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Popular Name: (3R)-N-[(2S)-6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl]-1-[2-(5-methyl-2H-indol-3-yl)ethyl]-5-oxo-p (3R)-N-[(2S)-6-methyl-2,3-dihydr…

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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)	3.63	8.35	-41.11	3	6	1	75	435.573	5	↓ MOL2 SDF SMILES Flexibase

63948425

Analogs

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Popular Name: (2S)-N-[2-[[(1S)-2-(2H-indol-3-yl)-1-methyl-ethyl]amino]-2-oxo-ethyl]-2-pyrrol-1-yl-2,3-dihydro-1,3- (2S)-N-[2-[[(1S)-2-(2H-indol-3-y…

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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)	3.53	8.73	-43.28	4	7	1	89	460.583	7	↓ MOL2 SDF SMILES Flexibase

63948429

Analogs

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Popular Name: (2S)-N-[2-[[(1R)-2-(2H-indol-3-yl)-1-methyl-ethyl]amino]-2-oxo-ethyl]-2-pyrrol-1-yl-2,3-dihydro-1,3- (2S)-N-[2-[[(1R)-2-(2H-indol-3-y…

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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)	3.53	8.57	-42.12	4	7	1	89	460.583	7	↓ MOL2 SDF SMILES Flexibase

69508701

Analogs

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Popular Name: [(1S)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1S)-2-(2,5-dichloroanilino)-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)	3.90	11.26	-16.94	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

69508705

Analogs

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Popular Name: [(1R)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1R)-2-(2,5-dichloroanilino)-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)	3.90	11.27	-15.87	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

69508709

Analogs

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Popular Name: [(1S)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1S)-2-(2,5-dichloroanilino)-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)	3.90	11.25	-15.97	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

69508713

Analogs

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Popular Name: [(1R)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1R)-2-(2,5-dichloroanilino)-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)	3.90	11.26	-17.17	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

65491480

Analogs

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Popular Name: (3aS)-7-chloro-N-[(2-isopropoxy-3-pyridyl)methyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole- (3aS)-7-chloro-N-[(2-isopropoxy-…

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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)	2.60	7.03	-19.38	1	6	0	72	417.918	5	↓ MOL2 SDF SMILES Flexibase

65515190

Analogs

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Popular Name: (3aS)-7-chloro-N-(4-methyl-3-nitro-phenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carb (3aS)-7-chloro-N-(4-methyl-3-nit…

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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)	3.38	9.61	-18.84	1	7	0	95	403.847	3	↓ MOL2 SDF SMILES Flexibase

65515192

Analogs

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Popular Name: (3aR)-7-chloro-N-(4-methyl-3-nitro-phenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carb (3aR)-7-chloro-N-(4-methyl-3-nit…

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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)	3.38	9.63	-19.08	1	7	0	95	403.847	3	↓ MOL2 SDF SMILES Flexibase

65530024

Analogs

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Popular Name: (3aS)-7-chloro-N-[2-(isopropylamino)-2-oxo-ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole- (3aS)-7-chloro-N-[2-(isopropylam…

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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)	1.63	4.72	-17.35	2	6	0	79	367.858	4	↓ MOL2 SDF SMILES Flexibase

65530029

Analogs

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Popular Name: (3aR)-7-chloro-N-[2-(isopropylamino)-2-oxo-ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole- (3aR)-7-chloro-N-[2-(isopropylam…

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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)	1.63	4.72	-17.5	2	6	0	79	367.858	4	↓ MOL2 SDF SMILES Flexibase

65564990

Analogs

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Popular Name: (3aS)-7-chloro-3a-(4-thiazol-2-ylpiperazine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1 (3aS)-7-chloro-3a-(4-thiazol-2-y…

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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)	2.24	8.67	-18.87	0	6	0	57	420.947	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.12	-50.66	1	6	1	58	421.955	2	↓ MOL2 SDF SMILES Flexibase

67077069

Analogs

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Popular Name: (3aS)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-ca (3aS)-N-[(1R)-1-(2,5-dimethyl-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)	2.05	8.27	-18.36	1	5	0	63	356.447	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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