ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

56844193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-fluoro-2-methoxy-phenyl)acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	1.31	2.98	-19.32	1	5	0	72	333.406	5	↓ MOL2 SDF SMILES Flexibase

56844194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-fluoro-2-methoxy-phenyl)acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	1.31	2.98	-20.23	1	5	0	72	333.406	5	↓ MOL2 SDF SMILES Flexibase

58326420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	2.15	4.54	-20.96	1	4	0	63	371.377	5	↓ MOL2 SDF SMILES Flexibase

58326422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	2.15	4.55	-21.93	1	4	0	63	371.377	5	↓ MOL2 SDF SMILES Flexibase

14014439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(3-chlorophenyl)-2-[(3R)-1,1-d…

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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)	1.82	4	-22.16	1	4	0	63	319.835	4	↓ MOL2 SDF SMILES Flexibase

14014443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(3-chlorophenyl)-2-[(3S)-1,1-d…

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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)	1.82	4.04	-17.94	1	4	0	63	319.835	4	↓ MOL2 SDF SMILES Flexibase

70331284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	0.50	0.81	-22.64	2	5	0	83	315.416	5	↓ MOL2 SDF SMILES Flexibase

70331285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	0.50	0.81	-23.44	2	5	0	83	315.416	5	↓ MOL2 SDF SMILES Flexibase

48791529

Analogs

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Popular Name: N-(4-chloro-3-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(4-chloro-3-fluoro-phenyl)-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)	1.93	4.05	-20.37	1	4	0	63	337.825	4	↓ MOL2 SDF SMILES Flexibase

48791531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(4-chloro-3-fluoro-phenyl)-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)	1.93	4.05	-21.31	1	4	0	63	337.825	4	↓ MOL2 SDF SMILES Flexibase

48794343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-bromo-2-methyl-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(5-bromo-2-methyl-phenyl)-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)	2.35	4.99	-21.72	1	4	0	63	378.313	4	↓ MOL2 SDF SMILES Flexibase

48794346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-bromo-2-methyl-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(5-bromo-2-methyl-phenyl)-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)	2.35	5	-22.92	1	4	0	63	378.313	4	↓ MOL2 SDF SMILES Flexibase

49225712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-isopropoxyphenyl)acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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	4.33	-21.95	1	5	0	72	343.47	6	↓ MOL2 SDF SMILES Flexibase

49225716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-isopropoxyphenyl)acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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	4.34	-22.87	1	5	0	72	343.47	6	↓ MOL2 SDF SMILES Flexibase

49362270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(hydroxymethyl)phenyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	0.45	1.1	-22.51	2	5	0	83	315.416	5	↓ MOL2 SDF SMILES Flexibase

49362274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(hydroxymethyl)phenyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	0.45	1.11	-23.55	2	5	0	83	315.416	5	↓ MOL2 SDF SMILES Flexibase

41819001

Analogs

41819003

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-3,5-dichloro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(4-amino-3,5-dichloro-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)	1.86	2.5	-20.36	3	5	0	89	369.295	4	↓ MOL2 SDF SMILES Flexibase

41819003

Analogs

41819001

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-3,5-dichloro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-(4-amino-3,5-dichloro-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)	1.86	2.5	-21.37	3	5	0	89	369.295	4	↓ MOL2 SDF SMILES Flexibase

49549808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-[(1S)-1-hydroxyethyl]phenyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	0.68	1.87	-20.76	2	5	0	83	329.443	5	↓ MOL2 SDF SMILES Flexibase

49549810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-[(1R)-1-hydroxyethyl]phenyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	0.68	1.93	-20.78	2	5	0	83	329.443	5	↓ MOL2 SDF SMILES Flexibase

49549812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-[(1S)-1-hydroxyethyl]phenyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	0.68	1.88	-21.68	2	5	0	83	329.443	5	↓ MOL2 SDF SMILES Flexibase

49549814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-[(1R)-1-hydroxyethyl]phenyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	0.68	1.94	-21.73	2	5	0	83	329.443	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86098
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 = 86098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86098&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": "86098"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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