ZINC 12

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ZINC Item

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58340890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile 4-[2-[(4-ethyl-5-oxo-1H-1,2,4-tr…

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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)	1.30	6.84	-14.59	1	6	0	92	288.332	5	↓ MOL2 SDF SMILES Flexibase

58340892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile 4-[2-[(4-methyl-5-oxo-1H-1,2,4-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)	0.92	5.89	-14.64	1	6	0	92	274.305	4	↓ MOL2 SDF SMILES Flexibase

68895797

Analogs

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Popular Name: 4-butyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-butyl-3-[2-oxo-2-(4-propylphen…

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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)	3.91	10.2	-10.19	1	5	0	68	333.457	9	↓ MOL2 SDF SMILES Flexibase

68896181

Analogs

35767638
35767640

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-[(1S)-1-methyl-2-oxo-2-phenyl-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-butyl-3-[(1S)-1-methyl-2-oxo-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)	2.97	8.62	-9.83	1	5	0	68	305.403	7	↓ MOL2 SDF SMILES Flexibase

68896186

Analogs

35767638
35767640

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-[(1R)-1-methyl-2-oxo-2-phenyl-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-butyl-3-[(1R)-1-methyl-2-oxo-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)	2.97	8.63	-9.86	1	5	0	68	305.403	7	↓ MOL2 SDF SMILES Flexibase

68896784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-[(1S)-2-(4-methoxyphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-butyl-3-[(1S)-2-(4-methoxyphen…

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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)	3.03	7.93	-10.46	1	6	0	77	335.429	8	↓ MOL2 SDF SMILES Flexibase

68896790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-[(1R)-2-(4-methoxyphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-butyl-3-[(1R)-2-(4-methoxyphen…

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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)	3.03	7.95	-10.49	1	6	0	77	335.429	8	↓ MOL2 SDF SMILES Flexibase

68897264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-[2-[4-(difluoromethoxy)phenyl]-2-oxo-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-butyl-3-[2-[4-(difluoromethoxy…

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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)	3.22	7.58	-13.81	1	6	0	77	357.382	9	↓ MOL2 SDF SMILES Flexibase

68898318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,5-diethylphenyl)-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[2-(2,5-diethylphenyl)-2-oxo-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)	3.18	9.11	-10.86	1	6	0	77	363.483	10	↓ MOL2 SDF SMILES Flexibase

68898327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,4-diisopropylphenyl)-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[2-(2,4-diisopropylphenyl)-2-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)	3.90	10.01	-10.76	1	6	0	77	391.537	10	↓ MOL2 SDF SMILES Flexibase

68898576

Analogs

7347657
7347851

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-(3-methoxypropyl)-3-[2-oxo-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)	3.00	8.6	-11.63	1	6	0	77	363.483	8	↓ MOL2 SDF SMILES Flexibase

68898632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-3-[(1S)-1-methyl-2-oxo-2-phenyl-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-(3-methoxypropyl)-3-[(1S)-1-me…

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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	6.92	-11.56	1	6	0	77	321.402	8	↓ MOL2 SDF SMILES Flexibase

68898637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-3-[(1R)-1-methyl-2-oxo-2-phenyl-ethyl]sulfanyl-1H-1,2,4-triazol-5-one 4-(3-methoxypropyl)-3-[(1R)-1-me…

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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	6.92	-11.44	1	6	0	77	321.402	8	↓ MOL2 SDF SMILES Flexibase

68898950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-(2,5-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5- 3-[(1R)-2-(2,5-dimethylphenyl)-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)	2.61	8.25	-10.6	1	6	0	77	349.456	8	↓ MOL2 SDF SMILES Flexibase

68898959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-(2,5-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5- 3-[(1S)-2-(2,5-dimethylphenyl)-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)	2.61	8.21	-10.71	1	6	0	77	349.456	8	↓ MOL2 SDF SMILES Flexibase

68898974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5- 3-[(1R)-2-(3,4-dimethylphenyl)-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)	2.61	8.14	-11.4	1	6	0	77	349.456	8	↓ MOL2 SDF SMILES Flexibase

68898980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5- 3-[(1S)-2-(3,4-dimethylphenyl)-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)	2.61	8.14	-11.54	1	6	0	77	349.456	8	↓ MOL2 SDF SMILES Flexibase

68899060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-(4-ethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[(1R)-2-(4-ethylphenyl)-1-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)	2.70	8.36	-11.14	1	6	0	77	349.456	9	↓ MOL2 SDF SMILES Flexibase

68899064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-(4-ethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[(1S)-2-(4-ethylphenyl)-1-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)	2.70	8.35	-11.22	1	6	0	77	349.456	9	↓ MOL2 SDF SMILES Flexibase

68899074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-3-[(1R)-1-methyl-2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol- 4-(3-methoxypropyl)-3-[(1R)-1-me…

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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	8.81	-10.64	1	6	0	77	363.483	8	↓ MOL2 SDF SMILES Flexibase

68899081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-3-[(1S)-1-methyl-2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol- 4-(3-methoxypropyl)-3-[(1S)-1-me…

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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	8.77	-10.7	1	6	0	77	363.483	8	↓ MOL2 SDF SMILES Flexibase

68900450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dichlorophenyl)-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[2-(3,4-dichlorophenyl)-2-oxo-…

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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	7.25	-14.02	1	6	0	77	376.265	8	↓ MOL2 SDF SMILES Flexibase

68900574

Analogs

7347876
7348694

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-isopropylphenyl)-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[2-(4-isopropylphenyl)-2-oxo-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)	2.94	8.2	-11.83	1	6	0	77	349.456	9	↓ MOL2 SDF SMILES Flexibase

68913394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone 2-[(5-hydroxy-4-propyl-1,2,4-tri…

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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)	3.35	9.42	-10.28	1	5	0	68	319.43	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 184769
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 = 184769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=184769&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": "184769"        

    });
</script>

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