ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

39763823

Analogs

2874502
4814594

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-nitro-phenyl)ethanone 2-[[4-allyl-5-(2-bromophenyl)-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)	4.99	13.79	-21.09	0	8	0	103	489.351	9	↓ MOL2 SDF SMILES Flexibase

17987093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone 2-[[5-(4-hydroxyphenyl)-4-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)	3.16	8.13	-13.52	1	5	0	68	325.393	5	↓ MOL2 SDF SMILES Flexibase

22701352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone 2-[[4-allyl-5-(2,4-dichloropheny…

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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)	5.22	12.66	-14.48	0	6	0	66	464.374	9	↓ MOL2 SDF SMILES Flexibase

36866211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-(2-methoxyphenyl)-2-[[5-(4-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)	3.71	10.83	-15.82	0	6	0	66	369.446	7	↓ MOL2 SDF SMILES Flexibase

23012598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone 2-[[4-allyl-5-(4-nitrophenyl)-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)	4.29	12.81	-15.36	0	9	0	112	440.481	10	↓ MOL2 SDF SMILES Flexibase

23012642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone 2-[[4-allyl-5-(4-bromophenyl)-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)	5.14	12.72	-13.62	0	6	0	66	474.38	9	↓ MOL2 SDF SMILES Flexibase

23014128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone 2-[[4-allyl-5-(4-chlorophenyl)-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)	5.01	12.74	-13.23	0	6	0	66	429.929	9	↓ MOL2 SDF SMILES Flexibase

23014145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone 2-[[4-allyl-5-(m-tolyl)-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)	4.75	12.8	-15.36	0	6	0	66	409.511	9	↓ MOL2 SDF SMILES Flexibase

23014721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone 2-[[4-allyl-5-(4-methoxyphenyl)-…

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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)	4.38	11.44	-15.8	0	7	0	75	425.51	10	↓ MOL2 SDF SMILES Flexibase

23014763

Analogs

7392551

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone 2-[[5-(4-tert-butylphenyl)-4-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)	5.39	13.19	-14.7	0	6	0	66	425.554	8	↓ MOL2 SDF SMILES Flexibase

68855374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-propan-1-one (2S)-2-[[4-allyl-5-(2-methoxyphe…

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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)	4.66	12.41	-14.38	0	5	0	57	379.485	8	↓ MOL2 SDF SMILES Flexibase

68855380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-propan-1-one (2R)-2-[[4-allyl-5-(2-methoxyphe…

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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)	4.66	12.41	-14.29	0	5	0	57	379.485	8	↓ MOL2 SDF SMILES Flexibase

950139

Analogs

1291418
2614806
16755961

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)thio]-1-(2,4-dichlorophenyl)ethanone 2-[(4-amino-5-phenyl-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)	4.31	-2.21	-11.12	2	5	0	73	379.272	5	↓ MOL2 SDF SMILES Flexibase

2347428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(p-tolyl)ethanone 2-[[5-(3-chlorophenyl)-4-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)	4.74	1.75	-12.62	0	4	0	47	357.866	5	↓ MOL2 SDF SMILES Flexibase

2793146

Analogs

4842694
5478742
2621409

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]thio]-1-(2,4-difluorophenyl)ethanone 2-[[5-[4-(difluoromethoxy)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)	4.89	11.53	-15.83	0	5	0	57	425.407	8	↓ MOL2 SDF SMILES Flexibase

4169149

Analogs

4169304

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone 2-[[4-(2-methoxyethyl)-5-(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)	3.74	1.17	-11.73	0	7	0	75	413.499	10	↓ MOL2 SDF SMILES Flexibase

4736334

Analogs

39762966

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-(3,4-dimethoxyphenyl)-2-[[5-(3…

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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)	3.32	1.96	-17.17	0	7	0	75	399.472	8	↓ MOL2 SDF SMILES Flexibase

4736342

Analogs

21723301
39743306
39759424

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-(3,4-dimethoxyphenyl)-2-[[4-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)	3.70	2.2	-16.75	0	7	0	75	413.499	9	↓ MOL2 SDF SMILES Flexibase

4736354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-(3,4-dimethoxyphenyl)-2-[[5-(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)	3.30	2.06	-17.4	0	7	0	75	399.472	8	↓ MOL2 SDF SMILES Flexibase

4736489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-(4-fluorophenyl)-2-[[5-(3-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)	3.84	2.32	-13.93	0	5	0	57	357.41	6	↓ MOL2 SDF SMILES Flexibase

4736493

Analogs

9582681

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone 2-[[5-(3-methoxyphenyl)-4-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)	3.67	1.59	-14.29	0	5	0	57	339.42	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1488
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 = 1488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1488&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": "1488"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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