ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

39763864

Analogs

33087517
33087540

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-2-[[5-(3-isopropoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(2-furylmethyl)-2-[[5-(3-isopr…

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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	10.07	-15.27	1	7	0	82	414.531	10	↓ MOL2 SDF SMILES Flexibase

22707353

Analogs

6532676

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-acetamide 2-[[4-amino-5-(p-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)	2.33	8.96	-17.13	2	7	0	90	357.439	6	↓ MOL2 SDF SMILES Flexibase

22708493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-acetamide 2-[[4-amino-5-(2-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)	1.89	7.89	-20.19	2	8	0	99	373.438	7	↓ MOL2 SDF SMILES Flexibase

22708654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-acetamide 2-[[4-amino-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)	1.94	7.58	-17.64	2	8	0	99	373.438	7	↓ MOL2 SDF SMILES Flexibase

22710749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-acetamide 2-[[4-amino-5-(2-fluorophenyl)-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)	2.00	8.14	-20.14	2	7	0	90	361.402	6	↓ MOL2 SDF SMILES Flexibase

22714700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-ac 2-[[4-amino-5-[4-(difluoromethox…

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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)	2.50	7.84	-18.13	2	8	0	99	409.418	8	↓ MOL2 SDF SMILES Flexibase

22717384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-acetamide 2-[[4-amino-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)	2.65	8.67	-18.08	2	7	0	90	422.308	6	↓ MOL2 SDF SMILES Flexibase

13280643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(1R)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-y 2-[3-(4-chlorophenyl)-5-[(1R)-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)	2.54	8.94	-49.88	1	8	-1	113	419.87	8	↓ MOL2 SDF SMILES Flexibase

13280644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(1S)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-y 2-[3-(4-chlorophenyl)-5-[(1S)-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)	2.54	8.94	-50.77	1	8	-1	113	419.87	8	↓ MOL2 SDF SMILES Flexibase

13280718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[2-(2-furylmethyl-(2,2,2-trifluoroethyl)amino)-2-oxo-ethyl]sulfanyl-1,2,4-tr 2-[3-(4-chlorophenyl)-5-[2-(2-fu…

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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	11.59	-54.22	0	8	-1	104	487.867	10	↓ MOL2 SDF SMILES Flexibase

13280863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1R)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-yl]aceti 2-[3-[(1R)-2-(2-furylmethylamino…

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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)	2.31	9.1	-53.72	1	8	-1	113	399.452	8	↓ MOL2 SDF SMILES Flexibase

13280864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1S)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-yl]aceti 2-[3-[(1S)-2-(2-furylmethylamino…

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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)	2.31	9.11	-54.63	1	8	-1	113	399.452	8	↓ MOL2 SDF SMILES Flexibase

13280956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[2-(2-furylmethyl-(2,2,2-trifluoroethyl)amino)-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4 2-[3-[2-(2-furylmethyl-(2,2,2-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)	3.12	11.74	-58.03	0	8	-1	104	467.449	10	↓ MOL2 SDF SMILES Flexibase

14241906

Analogs

14241907

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-furyl)ethyl]acetamide 2-[[5-(3-bromophenyl)-4-methyl-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)	3.60	9.05	-13.75	1	6	0	73	421.32	6	↓ MOL2 SDF SMILES Flexibase

14241907

Analogs

14241906

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-furyl)ethyl]acetamide 2-[[5-(3-bromophenyl)-4-methyl-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)	3.60	9.05	-13.74	1	6	0	73	421.32	6	↓ MOL2 SDF SMILES Flexibase

4167514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)acetamide 2-[[4-ethyl-5-(4-hydroxyphenyl)-…

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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	5.58	-14.64	2	7	0	93	358.423	7	↓ MOL2 SDF SMILES Flexibase

4167515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)acetamide 2-[[4-ethyl-5-(2-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)	2.64	0.17	-16.02	1	7	0	82	372.45	8	↓ MOL2 SDF SMILES Flexibase

41769658

Analogs

41769661
6532827
6532828

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)propanamide (2S)-2-[[4-amino-5-(4-tert-butyl…

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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	9.04	-12.35	3	7	0	99	399.52	7	↓ MOL2 SDF SMILES Flexibase

41769661

Analogs

41769658
6532827
6532828

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)propanamide (2R)-2-[[4-amino-5-(4-tert-butyl…

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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	9.05	-12.35	3	7	0	99	399.52	7	↓ MOL2 SDF SMILES Flexibase

49536378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-furylmethyl)-N-methyl-acetamide 2-[[4-ethyl-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)	3.30	11.25	-16.31	0	6	0	64	370.478	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1633
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 = 1633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1633&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": "1633"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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