ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5561843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1,1-dioxothiolan-3-yl)carbamoylmethyl (1,1-dioxothiolan-3-yl)carbamoyl…

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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)	1.38	5.47	-24.88	1	8	0	107	397.84	6	↓ MOL2 SDF SMILES Flexibase

5562047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylene]pyridine-3-carbonitrile 1-(1,1-dioxothiolan-3-yl)-4-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)	2.16	-1.56	-25.59	0	7	0	106	414.483	5	↓ MOL2 SDF SMILES Flexibase

5562051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylene]pyridine-3-carbonitrile 1-(1,1-dioxothiolan-3-yl)-4-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)	2.16	6.92	-25.58	0	7	0	106	414.483	5	↓ MOL2 SDF SMILES Flexibase

5562394

Analogs

12945641
12945645

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-methyl-benzamide N-(1,1-dioxothiolan-3-yl)-N-[(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)	3.19	-1.74	-14.52	0	4	0	54	371.502	5	↓ MOL2 SDF SMILES Flexibase

5562398

Analogs

12945641
12945645

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-methyl-benzamide N-(1,1-dioxothiolan-3-yl)-N-[(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)	3.19	-2.16	-15.23	0	4	0	54	371.502	5	↓ MOL2 SDF SMILES Flexibase

5562424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-bromophenyl)-1-(3-methyl-1,1-dioxo-thiolan-3-yl)-urea 3-(3-bromophenyl)-1-(3-methyl-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)	2.20	-6.98	-13.38	2	5	0	75	347.234	2	↓ MOL2 SDF SMILES Flexibase

5562828

Analogs

39915050
39915051
39915060
39915061
39915064

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-ethylphenyl)methyl]benzamide N-(1,1-dioxothiolan-3-yl)-2-etho…

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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)	3.67	-1.83	-16.7	0	5	0	63	401.528	7	↓ MOL2 SDF SMILES Flexibase

5562831

Analogs

39915050
39915051
39915060
39915061
39915064

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-ethylphenyl)methyl]benzamide N-(1,1-dioxothiolan-3-yl)-2-etho…

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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)	3.67	-2.22	-18.55	0	5	0	63	401.528	7	↓ MOL2 SDF SMILES Flexibase

5562860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydrazono-7,7-dioxo-4,7$l^{6}-dithia-2-azabicyclo[3.3.0]octane 3-hydrazono-7,7-dioxo-4,7$l^{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)	DL
Ref Reference (pH 7)	-0.98	-2	-42.95	4	5	1	86	208.288	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.98	-2.13	-13.85	3	5	0	85	207.28	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.98	-1.88	-43.05	4	5	1	86	208.288	↓ MOL2 SDF SMILES Flexibase

5563086

Analogs

6593217
6593218
6593220
6593221
6616055

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3,3-dimethyl-urea 1-(1,1-dioxothiolan-3-yl)-1-ethy…

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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)	-0.26	1.86	-16.09	0	5	0	58	234.321	2	↓ MOL2 SDF SMILES Flexibase

5563090

Analogs

6593217
6593218
6593220
6593221
6616055

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3,3-dimethyl-urea 1-(1,1-dioxothiolan-3-yl)-1-ethy…

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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)	-0.26	1.27	-18.53	0	5	0	58	234.321	2	↓ MOL2 SDF SMILES Flexibase

5563218

Analogs

13140562

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)amino]-4-oxo-butanoic 4-[(8-allyl-3,3-dioxo-3$l^{6},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)	-0.37	2.29	-60.64	0	7	-1	107	331.395	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.37	3.1	-60.85	0	7	-1	107	331.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	4.08	-60.79	1	7	0	109	332.403	5	↓ MOL2 SDF SMILES Flexibase

5563225

Analogs

13140562

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)amino]-4-oxo-butanoic 4-[(8-allyl-3,3-dioxo-3$l^{6},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)	-0.37	2.78	-59.98	0	7	-1	107	331.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	3.89	-59.61	1	7	0	109	332.403	5	↓ MOL2 SDF SMILES Flexibase

5778371

Analogs

5778374

Draw Identity 99% 90% 80% 70%

Popular Name: [butyl-(1,1-dioxothiolan-3-yl)-carbamoyl]methyl [butyl-(1,1-dioxothiolan-3-yl)-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)	2.87	-1.52	-21.13	0	7	0	89	409.504	10	↓ MOL2 SDF SMILES Flexibase

5778372

Analogs

3521223

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	-1.76	-20.13	0	6	0	80	339.413	5	↓ MOL2 SDF SMILES Flexibase

5778374

Analogs

5778371

Draw Identity 99% 90% 80% 70%

Popular Name: [butyl-(1,1-dioxothiolan-3-yl)-carbamoyl]methyl [butyl-(1,1-dioxothiolan-3-yl)-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)	2.87	-1.56	-21.48	0	7	0	89	409.504	10	↓ MOL2 SDF SMILES Flexibase

5778735

Analogs

5778736

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-ac N-(1,1-dioxothiolan-3-yl)-2-(7,9…

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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)	-0.40	-10.38	-28.26	1	8	0	117	358.397	3	↓ MOL2 SDF SMILES Flexibase

5778736

Analogs

5778735

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-ac N-(1,1-dioxothiolan-3-yl)-2-(7,9…

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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)	-0.40	-10.35	-27.42	1	8	0	117	358.397	3	↓ MOL2 SDF SMILES Flexibase

5779099

Analogs

5779101
6891408
2640460

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.13	-1.58	-26.45	0	9	0	126	382.394	7	↓ MOL2 SDF SMILES Flexibase

5779101

Analogs

5779099

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.13	-1.61	-26.57	0	9	0	126	382.394	7	↓ MOL2 SDF SMILES Flexibase

5779486

Analogs

5779488
3531013

Draw Identity 99% 90% 80% 70%

Popular Name: [butyl-(1,1-dioxothiolan-3-yl)-carbamoyl]methyl [butyl-(1,1-dioxothiolan-3-yl)-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)	2.39	-1.33	-20.74	0	9	0	126	412.464	9	↓ MOL2 SDF SMILES Flexibase

5779488

Analogs

5779486
3531013

Draw Identity 99% 90% 80% 70%

Popular Name: [butyl-(1,1-dioxothiolan-3-yl)-carbamoyl]methyl [butyl-(1,1-dioxothiolan-3-yl)-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)	2.39	-1.19	-21.95	0	9	0	126	412.464	9	↓ MOL2 SDF SMILES Flexibase

49628254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	-1.04	-1.28	-20.86	2	6	0	96	294.332	2	↓ MOL2 SDF SMILES Flexibase

49628255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-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)	-1.04	-1.26	-20.19	2	6	0	96	294.332	2	↓ MOL2 SDF SMILES Flexibase

49628256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-hydroxybut-1-ynyl)pyridine-3-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	-0.77	-0.51	-19.37	2	6	0	96	308.359	3	↓ MOL2 SDF SMILES Flexibase

49628257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-hydroxybut-1-ynyl)pyridine-3-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-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)	-0.77	-0.49	-18.59	2	6	0	96	308.359	3	↓ MOL2 SDF SMILES Flexibase

5780200

Analogs

5780201
16926670
16926674

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]acetamide N-cyclohexyl-N-(1,1-dioxothiolan…

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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)	1.00	6.24	-39.08	0	6	0	80	384.523	5	↓ MOL2 SDF SMILES Flexibase

5780201

Analogs

16926670
16926674
5780200

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]acetamide N-cyclohexyl-N-(1,1-dioxothiolan…

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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)	1.00	6.3	-39.58	0	6	0	80	384.523	5	↓ MOL2 SDF SMILES Flexibase

5780321

Analogs

5780322

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	-2.83	-22.35	0	6	0	80	407.513	7	↓ MOL2 SDF SMILES Flexibase

5780322

Analogs

5780321

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	-2.82	-22.45	0	6	0	80	407.513	7	↓ MOL2 SDF SMILES Flexibase

5780525

Analogs

7544687
7544694
9665752
9665755
9665756

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chlorobenzothiazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-acetamide 2-(5-chlorobenzothiazol-2-yl)sul…

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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	-5.83	-17.16	0	5	0	67	404.966	5	↓ MOL2 SDF SMILES Flexibase

5780526

Analogs

7544687
7544694
9665752
9665755
9665756

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chlorobenzothiazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-acetamide 2-(5-chlorobenzothiazol-2-yl)sul…

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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	-5.87	-22.88	0	5	0	67	404.966	5	↓ MOL2 SDF SMILES Flexibase

52603048

Analogs

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Popular Name: 4-butoxy-3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-5-ethoxy-benzamide 4-butoxy-3-chloro-N-[(3S)-1,1-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	5.04	-16.25	1	6	0	82	389.901	8	↓ MOL2 SDF SMILES Flexibase

5780703

Analogs

3424706
3530892

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	-1.87	-19.73	0	6	0	80	339.413	5	↓ MOL2 SDF SMILES Flexibase

43767079

Analogs

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1S)-1-(3,4-difluorophenyl)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)	1.06	6.17	-19.93	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

43767080

Analogs

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Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1R)-1-(3,4-difluorophenyl)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)	1.06	5.35	-19.62	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

43767081

Analogs

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1S)-1-(3,4-difluorophenyl)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)	1.06	6.2	-18.46	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

43767082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1R)-1-(3,4-difluorophenyl)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)	1.06	5.38	-19.67	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

49628625

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)-N-methyl-pyridine-3-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	-1.26	0.12	-20.09	1	6	0	88	308.359	2	↓ MOL2 SDF SMILES Flexibase

49628626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)-N-methyl-pyridine-3-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-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)	-1.26	0.13	-19.53	1	6	0	88	308.359	2	↓ MOL2 SDF SMILES Flexibase

6051446

Analogs

3383028

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Popular Name: [7-(1,1-dioxothiolan-3-yl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-3-yl]-(5-fluoro- [7-(1,1-dioxothiolan-3-yl)-9-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)	2.05	-3.97	-17.59	1	7	0	102	389.408	3	↓ MOL2 SDF SMILES Flexibase

43767141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-3-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)	1.79	6.87	-24.68	0	7	0	94	440.568	8	↓ MOL2 SDF SMILES Flexibase

43767142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-3-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)	1.79	6.88	-23.4	0	7	0	94	440.568	8	↓ MOL2 SDF SMILES Flexibase

6051559

Analogs

3349849

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-phthalazin-1-yloxy-acetamide N-(1,1-dioxothiolan-3-yl)-2-phth…

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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)	0.13	-6.29	-21.65	1	7	0	98	321.358	4	↓ MOL2 SDF SMILES Flexibase

49629153

Analogs

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Popular Name: (E)-3-[5-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(3R)-1,1-dioxothiolan…

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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)	-0.81	1.75	-59.61	1	7	-1	116	309.323	4	↓ MOL2 SDF SMILES Flexibase

49629154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(3S)-1,1-dioxothiolan…

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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)	-0.81	1.77	-58.82	1	7	-1	116	309.323	4	↓ MOL2 SDF SMILES Flexibase

49629288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(3R)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(3R)-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)	-1.60	-0.57	-62.9	4	6	1	104	294.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.60	-0.97	-18.64	3	6	0	102	293.348	2	↓ MOL2 SDF SMILES Flexibase

49629289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(3S)-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)	-1.60	-0.55	-62.23	4	6	1	104	294.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.60	-0.95	-17.87	3	6	0	102	293.348	2	↓ MOL2 SDF SMILES Flexibase

49629517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(3R)-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)	-1.83	0.83	-68.45	3	6	1	95	308.383	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.83	0.42	-18.37	2	6	0	93	307.375	2	↓ MOL2 SDF SMILES Flexibase

49629518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(3S)-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)	-1.83	0.84	-68.01	3	6	1	95	308.383	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.83	0.43	-17.77	2	6	0	93	307.375	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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SQL Query Was

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