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ZINC Item

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13273140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[3-(3-diethylaminopropyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-phenyl]prop-2-enoic (E)-3-[4-[3-(3-diethylaminopropy…

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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)	4.42	14.02	-76.98	1	9	0	125	482.562	11	↓ MOL2 SDF SMILES Flexibase

13273711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-(3-carboxy-4-nitro-phenyl)sulfanyl-4-oxo-quinazoline-7-carboxylic 3-allyl-2-(3-carboxy-4-nitro-phe…

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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)	4.01	10.64	-117.85	0	10	-2	161	425.378	7	↓ MOL2 SDF SMILES Flexibase

13273712

Analogs

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Popular Name: 3-allyl-2-[4-(carboxymethylcarbamoyl)-2-nitro-phenyl]sulfanyl-4-oxo-quinazoline-7-carboxylic 3-allyl-2-[4-(carboxymethylcarba…

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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)	1.45	8.32	-107.21	1	12	-2	190	482.43	9	↓ MOL2 SDF SMILES Flexibase

13273713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[4-[[(1S)-2-hydroxy-1-methyl-2-oxo-ethyl]carbamoyl]-2-nitro-phenyl]sulfanyl-4-oxo-quinazol 3-allyl-2-[4-[[(1S)-2-hydroxy-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)	1.24	9.22	-110.87	1	12	-2	190	496.457	9	↓ MOL2 SDF SMILES Flexibase

13273714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-nitro-phenyl]sulfanyl-4-oxo-quinazoline-7-carboxyli 3-allyl-2-[4-[(E)-3-hydroxy-3-ox…

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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)	3.89	11.01	-111.37	0	10	-2	161	451.416	8	↓ MOL2 SDF SMILES Flexibase

13273715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-(2-carboxy-4-sulfamoyl-phenyl)sulfanyl-4-oxo-quinazoline-7-carboxylic 3-allyl-2-(2-carboxy-4-sulfamoyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.09	-113.74	2	10	-2	175	459.461	7	↓ MOL2 SDF SMILES Flexibase

13273716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-(4-carboxy-2-nitro-phenyl)sulfanyl-4-oxo-quinazoline-7-carboxylic 3-allyl-2-(4-carboxy-2-nitro-phe…

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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)	3.83	9.74	-111.06	0	10	-2	161	425.378	7	↓ MOL2 SDF SMILES Flexibase

13273717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[2-carboxy-4-(methylsulfamoyl)phenyl]sulfanyl-4-oxo-quinazoline-7-carboxylic 3-allyl-2-[2-carboxy-4-(methylsu…

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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	5.3	-114.15	1	10	-2	161	473.488	8	↓ MOL2 SDF SMILES Flexibase

13273979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-carboxy-4-nitro-phenyl)sulfanyl-3-isobutyl-4-oxo-quinazoline-7-carboxylic 2-(3-carboxy-4-nitro-phenyl)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)	4.49	11.36	-118.68	0	10	-2	161	441.421	7	↓ MOL2 SDF SMILES Flexibase

13273980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-nitro-phenyl]sulfanyl-3-isobutyl-4-oxo-quinazoline-7-carbox 2-[4-[(E)-3-hydroxy-3-oxo-prop-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)	4.37	11.27	-112.08	0	10	-2	161	467.459	8	↓ MOL2 SDF SMILES Flexibase

13273981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-carboxy-4-sulfamoyl-phenyl)sulfanyl-3-isobutyl-4-oxo-quinazoline-7-carboxylic 2-(2-carboxy-4-sulfamoyl-phenyl)…

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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	4.82	-121.7	2	10	-2	175	475.504	7	↓ MOL2 SDF SMILES Flexibase

13273982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-carboxy-2-nitro-phenyl)sulfanyl-3-isobutyl-4-oxo-quinazoline-7-carboxylic 2-(4-carboxy-2-nitro-phenyl)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)	4.31	10.48	-111.82	0	10	-2	161	441.421	7	↓ MOL2 SDF SMILES Flexibase

13273983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-carboxy-4-(methylsulfamoyl)phenyl]sulfanyl-3-isobutyl-4-oxo-quinazoline-7-carboxylic 2-[2-carboxy-4-(methylsulfamoyl)…

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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	6.03	-114.61	1	10	-2	161	489.531	8	↓ MOL2 SDF SMILES Flexibase

13274178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(2-carboxyethyl)-7-chloro-4-oxo-quinazolin-2-yl]sulfanyl-2-nitro-benzoic 5-[3-(2-carboxyethyl)-7-chloro-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	10.72	-105.44	0	10	-2	161	447.812	7	↓ MOL2 SDF SMILES Flexibase

13274179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[3-(2-carboxyethyl)-7-chloro-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-phenyl]prop-2-enoic (E)-3-[4-[3-(2-carboxyethyl)-7-c…

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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	11.09	-100.69	0	10	-2	161	473.85	8	↓ MOL2 SDF SMILES Flexibase

13274180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-carboxyethyl)-7-chloro-4-oxo-quinazolin-2-yl]sulfanyl-5-sulfamoyl-benzoic 2-[3-(2-carboxyethyl)-7-chloro-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	4.18	-115.54	2	10	-2	175	481.895	7	↓ MOL2 SDF SMILES Flexibase

13274181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(2-carboxyethyl)-7-chloro-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-benzoic 4-[3-(2-carboxyethyl)-7-chloro-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	9.84	-94.19	0	10	-2	161	447.812	7	↓ MOL2 SDF SMILES Flexibase

13274182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-carboxyethyl)-7-chloro-4-oxo-quinazolin-2-yl]sulfanyl-5-(methylsulfamoyl)benzoic 2-[3-(2-carboxyethyl)-7-chloro-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	5.4	-116	1	10	-2	161	495.922	8	↓ MOL2 SDF SMILES Flexibase

13274396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-carboxy-4-(diethylsulfamoyl)phenyl]sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxylic 2-[2-carboxy-4-(diethylsulfamoyl…

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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)	2.96	7.38	-113.69	0	10	-2	153	489.531	8	↓ MOL2 SDF SMILES Flexibase

13274397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-carboxy-4-nitro-phenyl)sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxylic 2-(3-carboxy-4-nitro-phenyl)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)	3.37	9.04	-124.4	0	10	-2	161	399.34	5	↓ MOL2 SDF SMILES Flexibase

13274398

Analogs

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Popular Name: 2-[4-(carboxymethylcarbamoyl)-2-nitro-phenyl]sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxylic 2-[4-(carboxymethylcarbamoyl)-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)	0.80	6.85	-108	1	12	-2	190	456.392	7	↓ MOL2 SDF SMILES Flexibase

13274399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S)-2-hydroxy-1-methyl-2-oxo-ethyl]carbamoyl]-2-nitro-phenyl]sulfanyl-3-methyl-4-oxo-quinazo 2-[4-[[(1S)-2-hydroxy-1-methyl-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)	0.59	7.72	-111.38	1	12	-2	190	470.419	7	↓ MOL2 SDF SMILES Flexibase

13274400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-nitro-phenyl]sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxyl 2-[4-[(E)-3-hydroxy-3-oxo-prop-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)	3.25	9.51	-111.78	0	10	-2	161	425.378	6	↓ MOL2 SDF SMILES Flexibase

13274401

Analogs

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Popular Name: 2-(2-carboxy-4-sulfamoyl-phenyl)sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxylic 2-(2-carboxy-4-sulfamoyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.59	2.62	-113.18	2	10	-2	175	433.423	5	↓ MOL2 SDF SMILES Flexibase

13274402

Analogs

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Popular Name: 2-(4-carboxy-2-nitro-phenyl)sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxylic 2-(4-carboxy-2-nitro-phenyl)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)	3.19	8.24	-112.03	0	10	-2	161	399.34	5	↓ MOL2 SDF SMILES Flexibase

13274403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-carboxy-4-(methylsulfamoyl)phenyl]sulfanyl-3-methyl-4-oxo-quinazoline-7-carboxylic 2-[2-carboxy-4-(methylsulfamoyl)…

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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)	1.96	3.83	-113.58	1	10	-2	161	447.45	6	↓ MOL2 SDF SMILES Flexibase

13274414

Analogs

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Popular Name: 2-(3-carboxy-4-nitro-phenyl)sulfanyl-3-ethyl-4-oxo-quinazoline-7-carboxylic 2-(3-carboxy-4-nitro-phenyl)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)	3.75	10.06	-118.53	0	10	-2	161	413.367	6	↓ MOL2 SDF SMILES Flexibase

13274415

Analogs

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Popular Name: 2-[4-(carboxymethylcarbamoyl)-2-nitro-phenyl]sulfanyl-3-ethyl-4-oxo-quinazoline-7-carboxylic 2-[4-(carboxymethylcarbamoyl)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.18	7.77	-107.97	1	12	-2	190	470.419	8	↓ MOL2 SDF SMILES Flexibase

13274416

Analogs

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Popular Name: 3-ethyl-2-[4-[[(1S)-2-hydroxy-1-methyl-2-oxo-ethyl]carbamoyl]-2-nitro-phenyl]sulfanyl-4-oxo-quinazol 3-ethyl-2-[4-[[(1S)-2-hydroxy-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)	0.97	8.65	-111.71	1	12	-2	190	484.446	8	↓ MOL2 SDF SMILES Flexibase

13274417

Analogs

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Popular Name: 3-ethyl-2-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-nitro-phenyl]sulfanyl-4-oxo-quinazoline-7-carboxyli 3-ethyl-2-[4-[(E)-3-hydroxy-3-ox…

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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	10.43	-112.13	0	10	-2	161	439.405	7	↓ MOL2 SDF SMILES Flexibase

13274418

Analogs

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Popular Name: 2-(2-carboxy-4-sulfamoyl-phenyl)sulfanyl-3-ethyl-4-oxo-quinazoline-7-carboxylic 2-(2-carboxy-4-sulfamoyl-phenyl)…

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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)	1.96	3.53	-113.77	2	10	-2	175	447.45	6	↓ MOL2 SDF SMILES Flexibase

13274419

Analogs

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Popular Name: 2-(4-carboxy-2-nitro-phenyl)sulfanyl-3-ethyl-4-oxo-quinazoline-7-carboxylic 2-(4-carboxy-2-nitro-phenyl)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)	3.56	9.19	-111.77	0	10	-2	161	413.367	6	↓ MOL2 SDF SMILES Flexibase

13274420

Analogs

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Popular Name: 2-[2-carboxy-4-(methylsulfamoyl)phenyl]sulfanyl-3-ethyl-4-oxo-quinazoline-7-carboxylic 2-[2-carboxy-4-(methylsulfamoyl)…

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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	4.74	-114.21	1	10	-2	161	461.477	7	↓ MOL2 SDF SMILES Flexibase

13274440

Analogs

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Popular Name: 2-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-5-(diethylsulfamoyl)benzoic 2-[3-(carboxymethyl)-4-oxo-quina…

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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)	2.32	8	-125.07	0	10	-2	153	489.531	9	↓ MOL2 SDF SMILES Flexibase

13274441

Analogs

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Popular Name: 5-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-2-nitro-benzoic 5-[3-(carboxymethyl)-4-oxo-quina…

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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	9.78	-115.78	0	10	-2	161	399.34	6	↓ MOL2 SDF SMILES Flexibase

13274442

Analogs

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Popular Name: 2-[[4-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-benzoyl]amino]acetic 2-[[4-[3-(carboxymethyl)-4-oxo-q…

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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)	0.16	7.47	-100.4	1	12	-2	190	456.392	8	↓ MOL2 SDF SMILES Flexibase

13274443

Analogs

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Popular Name: (2S)-2-[[4-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-benzoyl]amino]propanoic (2S)-2-[[4-[3-(carboxymethyl)-4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.05	8.34	-101.07	1	12	-2	190	470.419	8	↓ MOL2 SDF SMILES Flexibase

13274444

Analogs

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Popular Name: (E)-3-[4-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-phenyl]prop-2-enoic (E)-3-[4-[3-(carboxymethyl)-4-ox…

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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	10.14	-104.71	0	10	-2	161	425.378	7	↓ MOL2 SDF SMILES Flexibase

13274445

Analogs

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Popular Name: 2-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-5-sulfamoyl-benzoic 2-[3-(carboxymethyl)-4-oxo-quina…

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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)	0.94	3.24	-124.43	2	10	-2	175	433.423	6	↓ MOL2 SDF SMILES Flexibase

13274446

Analogs

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Popular Name: 4-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-benzoic 4-[3-(carboxymethyl)-4-oxo-quina…

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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)	2.55	8.89	-99.59	0	10	-2	161	399.34	6	↓ MOL2 SDF SMILES Flexibase

13274447

Analogs

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Popular Name: 2-[3-(carboxymethyl)-4-oxo-quinazolin-2-yl]sulfanyl-5-(methylsulfamoyl)benzoic 2-[3-(carboxymethyl)-4-oxo-quina…

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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)	1.32	4.46	-124.72	1	10	-2	161	447.45	7	↓ MOL2 SDF SMILES Flexibase

13274456

Analogs

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Popular Name: 5-[3-(2-carboxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-2-nitro-benzoic 5-[3-(2-carboxyethyl)-4-oxo-quin…

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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	10.2	-108.73	0	10	-2	161	413.367	7	↓ MOL2 SDF SMILES Flexibase

13274457

Analogs

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Popular Name: 3-[2-[4-(carboxymethylcarbamoyl)-2-nitro-phenyl]sulfanyl-4-oxo-quinazolin-3-yl]propanoic 3-[2-[4-(carboxymethylcarbamoyl)…

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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)	0.43	7.93	-100.34	1	12	-2	190	470.419	9	↓ MOL2 SDF SMILES Flexibase

13274458

Analogs

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Popular Name: (2S)-2-[[4-[3-(2-carboxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-benzoyl]amino]propanoic (2S)-2-[[4-[3-(2-carboxyethyl)-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	8.79	-100.73	1	12	-2	190	484.446	9	↓ MOL2 SDF SMILES Flexibase

13274459

Analogs

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Popular Name: (E)-3-[4-[3-(2-carboxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-phenyl]prop-2-enoic (E)-3-[4-[3-(2-carboxyethyl)-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)	2.88	10.58	-104.36	0	10	-2	161	439.405	8	↓ MOL2 SDF SMILES Flexibase

13274460

Analogs

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Popular Name: 2-[3-(2-carboxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-5-sulfamoyl-benzoic 2-[3-(2-carboxyethyl)-4-oxo-quin…

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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)	1.21	3.66	-121.79	2	10	-2	175	447.45	7	↓ MOL2 SDF SMILES Flexibase

13274461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(2-carboxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-nitro-benzoic 4-[3-(2-carboxyethyl)-4-oxo-quin…

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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)	2.82	9.32	-97.51	0	10	-2	161	413.367	7	↓ MOL2 SDF SMILES Flexibase

13274462

Analogs

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Popular Name: 2-[3-(2-carboxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-5-(methylsulfamoyl)benzoic 2-[3-(2-carboxyethyl)-4-oxo-quin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.59	4.88	-122.24	1	10	-2	161	461.477	8	↓ MOL2 SDF SMILES Flexibase

13274493

Analogs

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Popular Name: 5-[3-[(1S)-2-hydroxy-1-methyl-2-oxo-ethyl]-4-oxo-quinazolin-2-yl]sulfanyl-2-nitro-benzoic 5-[3-[(1S)-2-hydroxy-1-methyl-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)	3.09	10.78	-108.25	0	10	-2	161	413.367	6	↓ MOL2 SDF SMILES Flexibase

13274494

Analogs

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Popular Name: 5-[3-[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]-4-oxo-quinazolin-2-yl]sulfanyl-2-nitro-benzoic 5-[3-[(1R)-2-hydroxy-1-methyl-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)	3.09	10.78	-115.83	0	10	-2	161	413.367	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 80318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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