ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35624647

Analogs

12032299

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-methyl-benzohy N'-[3-[(5E)-5-[(3-bromophenyl)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)	3.25	10.39	-13.17	2	6	0	80	504.431	6	↓ MOL2 SDF SMILES Flexibase

35624649

Analogs

12032296
12032301

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-methyl-benzohy N'-[3-[(5E)-5-[(3-bromophenyl)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)	3.30	10.39	-13.64	2	6	0	80	504.431	6	↓ MOL2 SDF SMILES Flexibase

35624651

Analogs

12032303

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-hydroxy-benzoh N'-[3-[(5E)-5-[(3-bromophenyl)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)	2.37	6.89	-14.6	3	7	0	100	506.403	6	↓ MOL2 SDF SMILES Flexibase

35624655

Analogs

12032305

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-hydroxy-benzoh N'-[3-[(5E)-5-[(3-bromophenyl)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)	3.34	8.24	-15.62	3	7	0	100	506.403	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	9.25	-56.41	2	7	-1	103	505.395	6	↓ MOL2 SDF SMILES Flexibase

35625433

Analogs

12032359

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohy 3-chloro-N'-[3-[(5Z)-5-[(2-fluor…

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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)	2.83	9.31	-14.15	2	6	0	80	463.943	6	↓ MOL2 SDF SMILES Flexibase

35625435

Analogs

12032364

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]ben 2,4-dichloro-N'-[3-[(5Z)-5-[(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)	3.46	9.83	-13.45	2	6	0	80	498.388	6	↓ MOL2 SDF SMILES Flexibase

35625437

Analogs

12032368

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohyd 4-bromo-N'-[3-[(5Z)-5-[(2-fluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	9.43	-12.78	2	6	0	80	508.394	6	↓ MOL2 SDF SMILES Flexibase

35625441

Analogs

12032369

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-nitro-benzohy N'-[3-[(5Z)-5-[(2-fluorophenyl)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)	2.09	10.22	-21.84	2	9	0	126	474.495	7	↓ MOL2 SDF SMILES Flexibase

35625443

Analogs

12032370

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-3-nitro-benzohy N'-[3-[(5Z)-5-[(2-fluorophenyl)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)	2.11	9.5	-18.78	2	9	0	126	474.495	7	↓ MOL2 SDF SMILES Flexibase

35625445

Analogs

12032371

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-nitro-benzohy N'-[3-[(5Z)-5-[(2-fluorophenyl)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)	2.14	9.52	-15.52	2	9	0	126	474.495	7	↓ MOL2 SDF SMILES Flexibase

12032296

Analogs

12032301
35624649
9030136

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohydrazide N'-[3-[(5Z)-5-[(3-bromophenyl)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)	2.85	-4.88	-13.92	2	6	0	80	490.404	6	↓ MOL2 SDF SMILES Flexibase

12032299

Analogs

35624647

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-methyl-benzohy N'-[3-[(5Z)-5-[(3-bromophenyl)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)	3.25	-4.6	-13.29	2	6	0	80	504.431	6	↓ MOL2 SDF SMILES Flexibase

12032301

Analogs

35624649
12032296
9030136

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-methyl-benzohy N'-[3-[(5Z)-5-[(3-bromophenyl)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)	3.30	-4.55	-13.73	2	6	0	80	504.431	6	↓ MOL2 SDF SMILES Flexibase

12032303

Analogs

35624651

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-hydroxy-benzoh N'-[3-[(5Z)-5-[(3-bromophenyl)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)	2.37	-6.81	-14.84	3	7	0	100	506.403	6	↓ MOL2 SDF SMILES Flexibase

12032305

Analogs

35624655

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-hydroxy-benzoh N'-[3-[(5Z)-5-[(3-bromophenyl)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)	3.34	-6.07	-15.71	3	7	0	100	506.403	6	↓ MOL2 SDF SMILES Flexibase

12032348

Analogs

8765640
8819264

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohydrazide N'-[3-[(5E)-5-[(2-fluorophenyl)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)	2.18	-3.65	-12.6	2	6	0	80	429.498	6	↓ MOL2 SDF SMILES Flexibase

12032350

Analogs

8765641

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-hydroxy-benzo N'-[3-[(5E)-5-[(2-fluorophenyl)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)	2.67	-4.84	-14.38	3	7	0	100	445.497	6	↓ MOL2 SDF SMILES Flexibase

12032352

Analogs

8765642

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-3-hydroxy-benzo N'-[3-[(5E)-5-[(2-fluorophenyl)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)	1.68	-5.62	-14.44	3	7	0	100	445.497	6	↓ MOL2 SDF SMILES Flexibase

12032355

Analogs

8765643

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-hydroxy-benzo N'-[3-[(5E)-5-[(2-fluorophenyl)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)	1.70	-5.59	-13.51	3	7	0	100	445.497	6	↓ MOL2 SDF SMILES Flexibase

12032357

Analogs

8765644

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohy 2-chloro-N'-[3-[(5E)-5-[(2-fluor…

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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)	2.81	-3.77	-13.73	2	6	0	80	463.943	6	↓ MOL2 SDF SMILES Flexibase

12032359

Analogs

35625433

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohy 3-chloro-N'-[3-[(5E)-5-[(2-fluor…

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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)	2.83	-3.8	-11.76	2	6	0	80	463.943	6	↓ MOL2 SDF SMILES Flexibase

12032361

Analogs

8765645

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohy 4-chloro-N'-[3-[(5E)-5-[(2-fluor…

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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)	2.86	-3.79	-11.62	2	6	0	80	463.943	6	↓ MOL2 SDF SMILES Flexibase

12032364

Analogs

35625435

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]ben 2,4-dichloro-N'-[3-[(5E)-5-[(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)	3.46	-3.91	-12.16	2	6	0	80	498.388	6	↓ MOL2 SDF SMILES Flexibase

12032365

Analogs

8765646

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohyd 2-bromo-N'-[3-[(5E)-5-[(2-fluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	-4.32	-13.42	2	6	0	80	508.394	6	↓ MOL2 SDF SMILES Flexibase

12032368

Analogs

35625437

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]benzohyd 4-bromo-N'-[3-[(5E)-5-[(2-fluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	-4.41	-11.52	2	6	0	80	508.394	6	↓ MOL2 SDF SMILES Flexibase

12032369

Analogs

35625441
1737082

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-2-nitro-benzohy N'-[3-[(5E)-5-[(2-fluorophenyl)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)	2.09	-3.3	-21.16	2	9	0	126	474.495	7	↓ MOL2 SDF SMILES Flexibase

12032370

Analogs

35625443

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-3-nitro-benzohy N'-[3-[(5E)-5-[(2-fluorophenyl)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)	2.11	-3.13	-17.86	2	9	0	126	474.495	7	↓ MOL2 SDF SMILES Flexibase

12032371

Analogs

35625445

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-[(5E)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-nitro-benzohy N'-[3-[(5E)-5-[(2-fluorophenyl)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)	2.14	-3.13	-14.32	2	9	0	126	474.495	7	↓ MOL2 SDF SMILES Flexibase

12032436

Analogs

8766298

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N'-[3-[(5E)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]propanoyl]benzohydrazide 2-methyl-N'-[3-[(5E)-4-oxo-5-(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)	2.91	-3.79	-13.69	2	6	0	80	439.562	6	↓ MOL2 SDF SMILES Flexibase

12032437

Analogs

8766299

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trihydroxy-N'-[3-[(5E)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]propanoyl]benzohyd 3,4,5-trihydroxy-N'-[3-[(5E)-4-o…

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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)	1.25	-9.2	-17.74	5	9	0	141	473.532	6	↓ MOL2 SDF SMILES Flexibase

12223369

Analogs

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Popular Name: N'-[3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoyl]-4-fluoro-benzohy N'-[3-[(5Z)-5-[(3-bromophenyl)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)	3.01	-4.14	-13.26	2	6	0	80	508.394	6	↓ MOL2 SDF SMILES Flexibase

13799613

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Popular Name: 4-nitro-N'-[3-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]propanoyl]benzohydrazide 4-nitro-N'-[3-[(5Z)-4-oxo-5-(p-t…

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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)	2.47	10.07	-15.86	2	9	0	126	470.532	7	↓ MOL2 SDF SMILES Flexibase

13799679

Analogs

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Popular Name: 4-fluoro-N'-[3-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]propanoyl]benzohydrazide 4-fluoro-N'-[3-[(5Z)-4-oxo-5-(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)	2.68	9.47	-13.6	2	6	0	80	443.525	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18846
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 = 18846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18846&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": "18846"        

    });
</script>

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