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)	2.97	10.59	-54.23	1	6	-1	91	462.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.49	-105.34	0	6	-2	98	461.318	4	↓ MOL2 SDF SMILES Flexibase

12032491

Analogs

1828920

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Popular Name: N-[(5E)-5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-nitro-benzamide N-[(5E)-5-[(2-methoxyphenyl)meth…

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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)	2.61	-1.63	-23.22	1	8	0	106	415.452	5	↓ MOL2 SDF SMILES Flexibase

12032495

Analogs

5065453

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Popular Name: N-[(5E)-5-[(3-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-nitro-benzamide N-[(5E)-5-[(3-fluorophenyl)methy…

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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)	2.76	-0.79	-23.46	1	7	0	97	403.416	4	↓ MOL2 SDF SMILES Flexibase

12032496

Analogs

1250126

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Popular Name: 2-bromo-N-[(5E)-5-[(3-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzamide 2-bromo-N-[(5E)-5-[(3-fluorophen…

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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)	3.59	-1.98	-19.15	1	4	0	51	437.315	3	↓ MOL2 SDF SMILES Flexibase

12032497

Analogs

5054726

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Popular Name: 2-chloro-N-[(5E)-5-[(3-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzamide 2-chloro-N-[(5E)-5-[(3-fluorophe…

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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	-1.43	-19.69	1	4	0	51	392.864	3	↓ MOL2 SDF SMILES Flexibase

12032603

Analogs

5453613

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Popular Name: N-[(5E)-5-[(3-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-methyl-benzamide N-[(5E)-5-[(3-fluorophenyl)methy…

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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)	3.23	-1.06	-17.9	1	4	0	51	372.446	3	↓ MOL2 SDF SMILES Flexibase

59815708

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methox (2S)-2-[4-[(E)-[3-[(2,4-dichloro…

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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)	3.23	11.76	-63.45	1	8	-1	110	526.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	10.58	-111.97	0	8	-2	116	525.391	7	↓ MOL2 SDF SMILES Flexibase

59815712

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methox (2R)-2-[4-[(E)-[3-[(2,4-dichloro…

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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)	3.23	11.82	-62.03	1	8	-1	110	526.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	10.63	-109.06	0	8	-2	116	525.391	7	↓ MOL2 SDF SMILES Flexibase

59815717

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phe (2S)-2-[4-[(E)-[3-[(2-bromobenzo…

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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)	2.70	11.37	-65.3	1	8	-1	110	536.405	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	10.28	-117.64	0	8	-2	116	535.397	7	↓ MOL2 SDF SMILES Flexibase

59815723

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phe (2R)-2-[4-[(E)-[3-[(2-bromobenzo…

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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)	2.70	11.43	-63.84	1	8	-1	110	536.405	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	10.33	-114.83	0	8	-2	116	535.397	7	↓ MOL2 SDF SMILES Flexibase

59815729

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phe (2S)-2-[4-[(E)-[3-[(4-bromobenzo…

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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)	2.75	11.38	-62.82	1	8	-1	110	536.405	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	9.72	-112.75	0	8	-2	116	535.397	7	↓ MOL2 SDF SMILES Flexibase

59815735

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phe (2R)-2-[4-[(E)-[3-[(4-bromobenzo…

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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)	2.75	11.44	-61.36	1	8	-1	110	536.405	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	9.74	-110.06	0	8	-2	116	535.397	7	↓ MOL2 SDF SMILES Flexibase

59815797

Analogs

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Popular Name: 2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy] 2-[4-[(E)-[3-[(2-bromobenzoyl)am…

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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)	2.34	10.77	-63.91	1	8	-1	110	522.378	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	9.72	-114.91	0	8	-2	116	521.37	7	↓ MOL2 SDF SMILES Flexibase

59815802

Analogs

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Popular Name: 2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy] 2-[4-[(E)-[3-[(4-bromobenzoyl)am…

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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	10.78	-61.46	1	8	-1	110	522.378	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	9.12	-110.18	0	8	-2	116	521.37	7	↓ MOL2 SDF SMILES Flexibase

59815843

Analogs

16915175

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Popular Name: 2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen 2-[4-[(E)-[3-[(2,4-dichlorobenzo…

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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)	3.24	12.09	-62.46	1	8	-1	110	526.399	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	10.93	-109.68	0	8	-2	116	525.391	8	↓ MOL2 SDF SMILES Flexibase

59815847

Analogs

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Popular Name: 2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]a 2-[4-[(E)-[3-[(2-bromobenzoyl)am…

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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)	2.71	11.69	-64.18	1	8	-1	110	536.405	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	10.64	-115.25	0	8	-2	116	535.397	8	↓ MOL2 SDF SMILES Flexibase

59815853

Analogs

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Popular Name: 2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]a 2-[4-[(E)-[3-[(4-bromobenzoyl)am…

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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)	2.76	11.7	-61.82	1	8	-1	110	536.405	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	10.04	-110.58	0	8	-2	116	535.397	8	↓ MOL2 SDF SMILES Flexibase

59815917

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2S)-2-[4-[(E)-[3-[(2,4-dichloro…

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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)	3.60	12.68	-63.71	1	8	-1	110	540.426	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	11.5	-112.1	0	8	-2	116	539.418	8	↓ MOL2 SDF SMILES Flexibase

59815923

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2R)-2-[4-[(E)-[3-[(2,4-dichloro…

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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)	3.60	12.69	-62.34	1	8	-1	110	540.426	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	11.49	-109.45	0	8	-2	116	539.418	8	↓ MOL2 SDF SMILES Flexibase

59815927

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2S)-2-[4-[(E)-[3-[(2-bromobenzo…

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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)	3.08	12.27	-65.53	1	8	-1	110	550.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	11.2	-117.73	0	8	-2	116	549.424	8	↓ MOL2 SDF SMILES Flexibase

59815931

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2R)-2-[4-[(E)-[3-[(2-bromobenzo…

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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)	3.08	12.29	-64.09	1	8	-1	110	550.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	11.2	-115.08	0	8	-2	116	549.424	8	↓ MOL2 SDF SMILES Flexibase

59815938

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2S)-2-[4-[(E)-[3-[(4-bromobenzo…

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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)	3.13	12.28	-63.04	1	8	-1	110	550.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	10.61	-112.87	0	8	-2	116	549.424	8	↓ MOL2 SDF SMILES Flexibase

59815940

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2R)-2-[4-[(E)-[3-[(4-bromobenzo…

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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)	3.13	12.3	-61.68	1	8	-1	110	550.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	10.61	-110.41	0	8	-2	116	549.424	8	↓ MOL2 SDF SMILES Flexibase

59815945

Analogs

16914018
16914024

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Popular Name: (2S)-2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2S)-2-[4-[(E)-[3-[(4-tert-butyl…

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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)	4.02	13.99	-64.24	1	8	-1	110	527.644	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	12.3	-119.13	0	8	-2	116	526.636	9	↓ MOL2 SDF SMILES Flexibase

59815950

Analogs

16914018
16914024

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Popular Name: (2R)-2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2R)-2-[4-[(E)-[3-[(4-tert-butyl…

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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)	4.02	14	-62.63	1	8	-1	110	527.644	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	12.31	-116.53	0	8	-2	116	526.636	9	↓ MOL2 SDF SMILES Flexibase

59816087

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2S)-2-[4-[(E)-[3-[(2,4-dichloro…

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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)	4.10	13.56	-65.19	1	8	-1	110	554.453	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	12.37	-123.99	0	8	-2	116	553.445	9	↓ MOL2 SDF SMILES Flexibase

59816090

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2R)-2-[4-[(E)-[3-[(2,4-dichloro…

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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)	4.10	13.51	-61.21	1	8	-1	110	554.453	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	12.31	-115.66	0	8	-2	116	553.445	9	↓ MOL2 SDF SMILES Flexibase

59816097

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2S)-2-[4-[(E)-[3-[(2-bromobenzo…

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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)	3.58	13.17	-67.65	1	8	-1	110	564.459	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	12.07	-130.05	0	8	-2	116	563.451	9	↓ MOL2 SDF SMILES Flexibase

59816101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2R)-2-[4-[(E)-[3-[(2-bromobenzo…

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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)	3.58	13.12	-63.32	1	8	-1	110	564.459	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	12.01	-121.83	0	8	-2	116	563.451	9	↓ MOL2 SDF SMILES Flexibase

59816104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2S)-2-[4-[(E)-[3-[(4-bromobenzo…

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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	13.18	-65.02	1	8	-1	110	564.459	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	11.48	-124.95	0	8	-2	116	563.451	9	↓ MOL2 SDF SMILES Flexibase

59816110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen (2R)-2-[4-[(E)-[3-[(4-bromobenzo…

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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	13.13	-60.84	1	8	-1	110	564.459	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	11.43	-116.76	0	8	-2	116	563.451	9	↓ MOL2 SDF SMILES Flexibase

59816112

Analogs

16912743
16912741

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-ethoxy-4-[(E)-[3-[(4-nitrobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]pheno (2S)-2-[2-ethoxy-4-[(E)-[3-[(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)	2.78	13.27	-65.91	1	11	-1	156	530.56	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	11.57	-119.18	0	11	-2	162	529.552	10	↓ MOL2 SDF SMILES Flexibase

59816116

Analogs

16912743
16912741

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-ethoxy-4-[(E)-[3-[(4-nitrobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]pheno (2R)-2-[2-ethoxy-4-[(E)-[3-[(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)	2.78	13.22	-61.98	1	11	-1	156	530.56	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	11.52	-111.19	0	11	-2	162	529.552	10	↓ MOL2 SDF SMILES Flexibase

59816119

Analogs

16912750
16912747

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-ethoxy-4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]pheno (2S)-2-[2-ethoxy-4-[(E)-[3-[(3-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)	2.75	13.25	-69.45	1	11	-1	156	530.56	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	11.57	-127.32	0	11	-2	162	529.552	10	↓ MOL2 SDF SMILES Flexibase

59816125

Analogs

16912750
16912747

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-ethoxy-4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]pheno (2R)-2-[2-ethoxy-4-[(E)-[3-[(3-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)	2.75	13.2	-65.85	1	11	-1	156	530.56	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	11.51	-120.95	0	11	-2	162	529.552	10	↓ MOL2 SDF SMILES Flexibase

59816130

Analogs

16912758
16912754

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-ethoxy-4-[(E)-[3-[(2-nitrobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]pheno (2S)-2-[2-ethoxy-4-[(E)-[3-[(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)	2.73	13.98	-80.01	1	11	-1	156	530.56	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	12.22	-144.49	0	11	-2	162	529.552	10	↓ MOL2 SDF SMILES Flexibase

59816132

Analogs

16912758
16912754

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-ethoxy-4-[(E)-[3-[(2-nitrobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]pheno (2R)-2-[2-ethoxy-4-[(E)-[3-[(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)	2.73	13.91	-73.21	1	11	-1	156	530.56	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	12.21	-135.69	0	11	-2	162	529.552	10	↓ MOL2 SDF SMILES Flexibase

59816137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2S)-2-[4-[(E)-[3-[(4-tert-butyl…

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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)	4.53	14.87	-66.79	1	8	-1	110	541.671	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	13.17	-132	0	8	-2	116	540.663	10	↓ MOL2 SDF SMILES Flexibase

59816142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy (2R)-2-[4-[(E)-[3-[(4-tert-butyl…

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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)	4.53	14.82	-62.22	1	8	-1	110	541.671	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	13.13	-123.44	0	8	-2	116	540.663	10	↓ MOL2 SDF SMILES Flexibase

59816249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen 3-[4-[(E)-[3-[(2,4-dichlorobenzo…

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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)	3.51	12.37	-57.67	1	8	-1	110	540.426	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	11.21	-109.49	0	8	-2	116	539.418	9	↓ MOL2 SDF SMILES Flexibase

59816254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]p 3-[4-[(E)-[3-[(2-bromobenzoyl)am…

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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	11.98	-59.49	1	8	-1	110	550.432	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	10.92	-115.07	0	8	-2	116	549.424	9	↓ MOL2 SDF SMILES Flexibase

59816260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]p 3-[4-[(E)-[3-[(4-bromobenzoyl)am…

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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	11.99	-57.32	1	8	-1	110	550.432	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	10.33	-110.56	0	8	-2	116	549.424	9	↓ MOL2 SDF SMILES Flexibase

59816267

Analogs

16912060

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phen 3-[4-[(E)-[3-[(4-tert-butylbenzo…

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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	13.68	-58.44	1	8	-1	110	527.644	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	12.02	-116.88	0	8	-2	116	526.636	10	↓ MOL2 SDF SMILES Flexibase

13799396

Analogs

1190790
1306906

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5Z)-5-[(2,3-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzamide N-[(5Z)-5-[(2,3-dimethoxyphenyl)…

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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)	2.51	8.59	-16.55	1	6	0	70	400.481	5	↓ MOL2 SDF SMILES Flexibase

1783256

Analogs

16911520
16912049
16913995
16913998
16917075

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5Z)-5-(4-allyloxybenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-4-nitro-benzamide N-[(5Z)-5-(4-allyloxybenzylidene…

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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)	3.35	-0.79	-17.32	1	8	0	106	441.49	7	↓ MOL2 SDF SMILES Flexibase

1786578

Analogs

16909618
16913995
16913998
16915179
16915836

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5Z)-4-keto-5-m-anisylidene-2-thioxo-thiazolidin-3-yl]-4-nitro-benzamide N-[(5Z)-4-keto-5-m-anisylidene-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)	2.68	-1.26	-18.71	1	8	0	106	415.452	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18832
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 = 18832 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18832&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": "18832"        

    });
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