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)	2.77	8.76	-51.59	1	5	1	51	361.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.34	-12.09	0	5	0	49	360.508	5	↓ MOL2 SDF SMILES Flexibase

36642166

Analogs

36642135

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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)	3.52	10.59	-44.8	1	5	1	51	389.57	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.29	-10.59	0	5	0	49	388.562	7	↓ MOL2 SDF SMILES Flexibase

36642197

Analogs

36642227

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(6-me…

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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)	2.80	8.04	-53.45	1	6	1	60	391.542	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	5.64	-12.24	0	6	0	59	390.534	6	↓ MOL2 SDF SMILES Flexibase

36642227

Analogs

36642197

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(6-met…

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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)	3.55	9.79	-46.94	1	6	1	60	419.596	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.57	-10.88	0	6	0	59	418.588	8	↓ MOL2 SDF SMILES Flexibase

36642257

Analogs

36642287

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(6-et…

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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)	3.18	9.4	-50.24	1	6	1	60	405.569	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.9	-10.84	0	6	0	59	404.561	7	↓ MOL2 SDF SMILES Flexibase

36642287

Analogs

36642257

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(6-eth…

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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)	3.93	10.79	-46.6	1	6	1	60	433.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.49	-10.6	0	6	0	59	432.615	9	↓ MOL2 SDF SMILES Flexibase

36642317

Analogs

36642347

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(6-chloro-1,3-benzothiazol-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)	3.42	9.7	-48.5	1	5	1	51	395.961	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.85	-9.71	0	5	0	49	394.953	5	↓ MOL2 SDF SMILES Flexibase

36642347

Analogs

36642317

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(6-chloro-1,3-benzothiazol-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)	4.17	11.09	-45.3	1	5	1	51	424.015	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.96	-8.5	0	5	0	49	423.007	7	↓ MOL2 SDF SMILES Flexibase

36642377

Analogs

36642407

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(6-fl…

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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)	2.91	9.27	-49.11	1	5	1	51	379.506	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	6.77	-8.82	0	5	0	49	378.498	5	↓ MOL2 SDF SMILES Flexibase

36642407

Analogs

36642377

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(6-flu…

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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)	3.66	10.66	-45.95	1	5	1	51	407.56	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.52	-8.84	0	5	0	49	406.552	7	↓ MOL2 SDF SMILES Flexibase

36642437

Analogs

36642465

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(6-bromo-1,3-benzothiazol-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)	3.55	9.37	-51.95	1	5	1	51	440.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.96	-9.59	0	5	0	49	439.404	5	↓ MOL2 SDF SMILES Flexibase

36642465

Analogs

36642437

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(6-bromo-1,3-benzothiazol-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)	4.30	11.2	-45.26	1	5	1	51	468.466	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	9.04	-8.39	0	5	0	49	467.458	7	↓ MOL2 SDF SMILES Flexibase

36642492

Analogs

36642522

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(4-et…

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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)	3.15	9.22	-63.56	1	6	1	60	405.569	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.12	-18.69	0	6	0	59	404.561	7	↓ MOL2 SDF SMILES Flexibase

36642522

Analogs

36642492

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(4-eth…

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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	10.91	-56.23	1	6	1	60	433.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.7	-18.48	0	6	0	59	432.615	9	↓ MOL2 SDF SMILES Flexibase

36642552

Analogs

36642582

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(4-fl…

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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)	2.88	8.83	-50.02	1	5	1	51	379.506	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.41	-13.17	0	5	0	49	378.498	5	↓ MOL2 SDF SMILES Flexibase

36642582

Analogs

36642552

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(4-flu…

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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	10.66	-43.26	1	5	1	51	407.56	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.51	-11.79	0	5	0	49	406.552	7	↓ MOL2 SDF SMILES Flexibase

36642612

Analogs

36642642

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Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(4,6-difluoro-1,3-benzothiazol…

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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)	3.00	9.33	-45.95	1	5	1	51	397.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.48	-9.43	0	5	0	49	396.488	5	↓ MOL2 SDF SMILES Flexibase

36642642

Analogs

36642612

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	3.75	10.64	-42.91	1	5	1	51	425.55	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.59	-8.12	0	5	0	49	424.542	7	↓ MOL2 SDF SMILES Flexibase

36642672

Analogs

36642702

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(5,7-…

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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)	3.57	10.5	-47.97	1	5	1	51	389.57	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.99	-10.79	0	5	0	49	388.562	5	↓ MOL2 SDF SMILES Flexibase

36642702

Analogs

36642672

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(5,7-d…

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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)	4.32	11.88	-44.3	1	5	1	51	417.624	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.58	-10.48	0	5	0	49	416.616	7	↓ MOL2 SDF SMILES Flexibase

36642732

Analogs

36642762

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Popular Name: N-(2-dimethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(4,6-…

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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)	3.57	10.36	-59.21	1	5	1	51	389.57	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.26	-14.06	0	5	0	49	388.562	5	↓ MOL2 SDF SMILES Flexibase

36642762

Analogs

36642732

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	4.32	12.07	-52.06	1	5	1	51	417.624	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.86	-13.77	0	5	0	49	416.616	7	↓ MOL2 SDF SMILES Flexibase

36642792

Analogs

36642822

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxamide N-(4,7-dimethoxy-1,3-benzothiazo…

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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	7.73	-50.02	1	7	1	69	421.568	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.89	-16.27	0	7	0	68	420.56	7	↓ MOL2 SDF SMILES Flexibase

36642822

Analogs

36642792

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(4,7-d…

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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)	3.54	9.04	-46.8	1	7	1	69	449.622	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.82	-14.69	0	7	0	68	448.614	9	↓ MOL2 SDF SMILES Flexibase

36642850

Analogs

36642880

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Popular Name: N-(2-dimethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carbox N-(2-dimethylaminoethyl)-N-(4-me…

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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)	3.18	9.13	-47.85	1	6	1	60	405.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.31	-14.71	0	6	0	59	404.561	6	↓ MOL2 SDF SMILES Flexibase

36642880

Analogs

36642850

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Popular Name: N-(2-diethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxa N-(2-diethylaminoethyl)-N-(4-met…

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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)	3.93	10.44	-44.36	1	6	1	60	433.623	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.21	-13.03	0	6	0	59	432.615	8	↓ MOL2 SDF SMILES Flexibase

36642910

Analogs

36642941

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxa N-(7-chloro-4-methyl-1,3-benzoth…

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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)	3.80	10.22	-57.62	1	5	1	51	409.988	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.12	-12.92	0	5	0	49	408.98	5	↓ MOL2 SDF SMILES Flexibase

36642941

Analogs

36642910

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxam N-(7-chloro-4-methyl-1,3-benzoth…

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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)	4.55	12	-50.29	1	5	1	51	438.042	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.87	-12.83	0	5	0	49	437.034	7	↓ MOL2 SDF SMILES Flexibase

36642971

Analogs

36643001

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Popular Name: N-(2-dimethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-dimethylaminoethyl)-N-(4,5-…

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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)	3.57	10.26	-59.57	1	5	1	51	389.57	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.87	-15.48	0	5	0	49	388.562	5	↓ MOL2 SDF SMILES Flexibase

36643001

Analogs

36642971

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Popular Name: N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-thiazole-5-carboxamide N-(2-diethylaminoethyl)-N-(4,5-d…

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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)	4.32	11.95	-52.4	1	5	1	51	417.624	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.88	-14.43	0	5	0	49	416.616	7	↓ MOL2 SDF SMILES Flexibase

36643031

Analogs

36643062

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxa N-(5-chloro-4-methyl-1,3-benzoth…

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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)	3.80	10.54	-57.21	1	5	1	51	409.988	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.04	-13.15	0	5	0	49	408.98	5	↓ MOL2 SDF SMILES Flexibase

36643062

Analogs

36643031

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxam N-(5-chloro-4-methyl-1,3-benzoth…

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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)	4.55	11.84	-53.82	1	5	1	51	438.042	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.63	-12.97	0	5	0	49	437.034	7	↓ MOL2 SDF SMILES Flexibase

36643092

Analogs

36643123

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2,4-dimethyl-thiazole-5-carbox N-(7-chloro-4-methoxy-1,3-benzot…

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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)	3.41	9.16	-56.88	1	6	1	60	425.987	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.67	-16.43	0	6	0	59	424.979	6	↓ MOL2 SDF SMILES Flexibase

36643123

Analogs

36643092

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2,4-dimethyl-thiazole-5-carboxa N-(7-chloro-4-methoxy-1,3-benzot…

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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)	4.16	10.48	-53.98	1	6	1	60	454.041	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	8.26	-16.31	0	6	0	59	453.033	8	↓ MOL2 SDF SMILES Flexibase

58341596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-methyl-thiazole-5-carboxamide N-(5,6-difluoro-1,3-benzothiazol…

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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)	3.01	5.54	-12.44	1	4	0	55	311.338	2	↓ MOL2 SDF SMILES Flexibase

69516294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-fluoro-4-methoxy-1,3-benzothiazol-2-yl)-2-methyl-thiazole-5-carboxamide N-(6-fluoro-4-methoxy-1,3-benzot…

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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	4.57	-10.61	1	5	0	64	323.374	3	↓ MOL2 SDF SMILES Flexibase

69569514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)thiazole-5-carboxamide 2-methyl-N-(4,5,6-trifluoro-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)	2.59	5.74	-16.26	1	4	0	55	329.328	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107861
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 = 107861 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107861&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": "107861"        

    });
</script>

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