ZINC 12

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ZINC Item

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53505621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide N-tert-butyl-2-[(4-butyl-5-oxo-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)	3.53	10.01	-10.51	1	6	0	71	394.516	9	↓ MOL2 SDF SMILES Flexibase

57935133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[(1S)-1-(2,5-dimethoxyphenyl)e…

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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	3.56	-14.13	2	8	0	98	352.416	7	↓ MOL2 SDF SMILES Flexibase

57935135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[(1R)-1-(2,5-dimethoxyphenyl)e…

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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	3.52	-14.07	2	8	0	98	352.416	7	↓ MOL2 SDF SMILES Flexibase

57935138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide 2-[(4-methyl-5-oxo-1H-1,2,4-tria…

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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	3.14	-17.11	2	9	0	107	368.415	8	↓ MOL2 SDF SMILES Flexibase

14247177

Analogs

25108551
25108556
25108572
26339338
26339351

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(p-tolylmethyl)acetamide 2-[[4-(3-methoxypropyl)-5-oxo-1H…

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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)	1.48	7.64	-13.79	1	7	0	80	364.471	9	↓ MOL2 SDF SMILES Flexibase

14247902

Analogs

14247905
14247907
14247909

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-…

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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)	3.05	9.44	-10.09	2	6	0	80	376.526	10	↓ MOL2 SDF SMILES Flexibase

14247905

Analogs

14247907
14247909
14247902

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-…

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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)	3.05	9.42	-10.23	2	6	0	80	376.526	10	↓ MOL2 SDF SMILES Flexibase

14247907

Analogs

14247909
14247902
14247905

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-…

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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)	3.05	9.43	-10.18	2	6	0	80	376.526	10	↓ MOL2 SDF SMILES Flexibase

14247909

Analogs

14247902
14247905
14247907

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-…

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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)	3.05	9.42	-10.03	2	6	0	80	376.526	10	↓ MOL2 SDF SMILES Flexibase

68897506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide 2-[(4-butyl-5-oxo-1H-1,2,4-triaz…

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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)	3.20	7.86	-12.16	2	6	0	80	368.89	8	↓ MOL2 SDF SMILES Flexibase

68897509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide 2-[(4-butyl-5-oxo-1H-1,2,4-triaz…

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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)	3.20	7.86	-12.15	2	6	0	80	368.89	8	↓ MOL2 SDF SMILES Flexibase

68898912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-propanamide (2S)-N-benzyl-2-[[4-(3-methoxypr…

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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)	1.39	7.48	-13.5	1	7	0	80	364.471	9	↓ MOL2 SDF SMILES Flexibase

68898916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-propanamide (2R)-N-benzyl-2-[[4-(3-methoxypr…

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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)	1.39	7.51	-13.23	1	7	0	80	364.471	9	↓ MOL2 SDF SMILES Flexibase

68899384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide (2R)-2-[[4-(3-methoxypropyl)-5-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)	1.70	6.33	-12.5	2	7	0	89	364.471	9	↓ MOL2 SDF SMILES Flexibase

68899391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide (2R)-2-[[4-(3-methoxypropyl)-5-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)	1.70	6.33	-12.31	2	7	0	89	364.471	9	↓ MOL2 SDF SMILES Flexibase

68899396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide (2S)-2-[[4-(3-methoxypropyl)-5-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)	1.70	6.33	-12.54	2	7	0	89	364.471	9	↓ MOL2 SDF SMILES Flexibase

68899402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide (2S)-2-[[4-(3-methoxypropyl)-5-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)	1.70	6.33	-12.49	2	7	0	89	364.471	9	↓ MOL2 SDF SMILES Flexibase

68900247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfan (2R)-N-[(1S)-1-(2,4-dichlorophen…

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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	7.31	-14	2	7	0	89	433.361	9	↓ MOL2 SDF SMILES Flexibase

68900252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfan (2R)-N-[(1R)-1-(2,4-dichlorophen…

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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	7.29	-13.82	2	7	0	89	433.361	9	↓ MOL2 SDF SMILES Flexibase

68900258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfan (2S)-N-[(1S)-1-(2,4-dichlorophen…

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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	7.32	-14.14	2	7	0	89	433.361	9	↓ MOL2 SDF SMILES Flexibase

68900263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfan (2S)-N-[(1R)-1-(2,4-dichlorophen…

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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	7.28	-14.03	2	7	0	89	433.361	9	↓ MOL2 SDF SMILES Flexibase

68900742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(1S)-1-(4-chlorophenyl)ethyl]…

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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)	2.02	6.15	-13.81	2	7	0	89	384.889	9	↓ MOL2 SDF SMILES Flexibase

68900747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(1R)-1-(4-chlorophenyl)ethyl]…

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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)	2.02	6.15	-13.76	2	7	0	89	384.889	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62642
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 = 62642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62642&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": "62642"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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