ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12003293

Analogs

12003298
12003376
12003381

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[(3R)-1,1-dioxothiola…

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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)	-0.04	-8.05	-33.9	0	8	0	109	420.896	3	↓ MOL2 SDF SMILES Flexibase

12003298

Analogs

12003376
12003381
12003293

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[(3S)-1,1-dioxothiola…

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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)	-0.04	-8.06	-32.86	0	8	0	109	420.896	3	↓ MOL2 SDF SMILES Flexibase

12003341

Analogs

12003345

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[(3R)-1,1-dioxothiola…

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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)	0.19	-9.45	-32.6	1	8	0	118	406.869	3	↓ MOL2 SDF SMILES Flexibase

12003345

Analogs

12003341

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[(3S)-1,1-dioxothiola…

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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)	0.19	-9.43	-31.64	1	8	0	118	406.869	3	↓ MOL2 SDF SMILES Flexibase

12003376

Analogs

12003381
12003293
12003298

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[(3R)-1,1-dioxothiola…

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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)	0.34	-7.66	-28.54	0	8	0	109	434.923	4	↓ MOL2 SDF SMILES Flexibase

12003381

Analogs

12003293
12003298

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[(3S)-1,1-dioxothiola…

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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)	0.34	-7.65	-30.05	0	8	0	109	434.923	4	↓ MOL2 SDF SMILES Flexibase

12003455

Analogs

12003459
12003480
12003484

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[(3R)-1,1-dioxothiola…

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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)	-0.04	-8.34	-27.96	0	8	0	109	420.896	3	↓ MOL2 SDF SMILES Flexibase

12003459

Analogs

12003480
12003484
12003455

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[(3S)-1,1-dioxothiola…

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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)	-0.04	-8.17	-27.9	0	8	0	109	420.896	3	↓ MOL2 SDF SMILES Flexibase

12003480

Analogs

12003484
12003455
12003459

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[(3R)-1,1-dioxothiola…

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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)	0.34	-7.67	-27.72	0	8	0	109	434.923	4	↓ MOL2 SDF SMILES Flexibase

12003484

Analogs

12003455
12003459
12003480

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[(3S)-1,1-dioxothiola…

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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)	0.34	-8.02	-29.07	0	8	0	109	434.923	4	↓ MOL2 SDF SMILES Flexibase

12003585

Analogs

12003589
12204953
12204960
12204967
12204973

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl- 2-chloro-5-(4,4-dimethyl-1,1,3-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)	0.85	-7.38	-24.15	0	8	0	109	448.95	3	↓ MOL2 SDF SMILES Flexibase

12003589

Analogs

12204953
12204960
12204967
12204973
12205170

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl- 2-chloro-5-(4,4-dimethyl-1,1,3-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)	0.85	-7.58	-24.21	0	8	0	109	448.95	3	↓ MOL2 SDF SMILES Flexibase

12004251

Analogs

12004256
32536886
32536887
32536888
32536889

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide 4-chloro-3-(4,4-dimethyl-1,1,3-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)	1.08	-8.75	-30.54	1	8	0	118	434.923	3	↓ MOL2 SDF SMILES Flexibase

12004256

Analogs

32536886
32536887
32536888
32536889
12004251

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide 4-chloro-3-(4,4-dimethyl-1,1,3-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)	1.08	-8.75	-29.8	1	8	0	118	434.923	3	↓ MOL2 SDF SMILES Flexibase

12004262

Analogs

12004265
12004335
12004340
32536890
32536891

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl- 4-chloro-3-(4,4-dimethyl-1,1,3-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)	0.85	-7.34	-31.3	0	8	0	109	448.95	3	↓ MOL2 SDF SMILES Flexibase

12004265

Analogs

12004335
12004340
32536890
32536891
32536892

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl- 4-chloro-3-(4,4-dimethyl-1,1,3-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)	0.85	-7.36	-32.72	0	8	0	109	448.95	3	↓ MOL2 SDF SMILES Flexibase

12004335

Analogs

12004340
32536890
32536891
32536892
32536893

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-b 4-chloro-3-(4,4-dimethyl-1,1,3-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)	1.22	-6.8	-25.63	0	8	0	109	462.977	4	↓ MOL2 SDF SMILES Flexibase

12004340

Analogs

32536890
32536891
32536892
32536893
32536914

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-b 4-chloro-3-(4,4-dimethyl-1,1,3-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)	1.22	-6.98	-31.58	0	8	0	109	462.977	4	↓ MOL2 SDF SMILES Flexibase

12004848

Analogs

12004853

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[(3R)-1,1-dioxothiola…

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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)	0.19	-9.5	-26.95	1	8	0	118	406.869	3	↓ MOL2 SDF SMILES Flexibase

12004853

Analogs

12004848

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[(3S)-1,1-dioxothiola…

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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)	0.19	-9.67	-26.68	1	8	0	118	406.869	3	↓ MOL2 SDF SMILES Flexibase

12005415

Analogs

12005420
12204929
12204934
12204943
12204948

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide 2-chloro-5-(4,4-dimethyl-1,1,3-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)	1.08	-8.81	-24.03	1	8	0	118	434.923	3	↓ MOL2 SDF SMILES Flexibase

12005420

Analogs

12204929
12204934
12204943
12204948
12005415

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide 2-chloro-5-(4,4-dimethyl-1,1,3-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)	1.08	-8.77	-23.48	1	8	0	118	434.923	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71486
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 = 71486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71486&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": "71486"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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