ZINC 12

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ZINC Item

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42029490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethynylphenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3-ethynylphenyl)-N'-[2-(6-flu…

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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)	1.65	6.02	-12.57	2	6	0	77	368.364	5	↓ MOL2 SDF SMILES Flexibase

42029551

Analogs

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Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-phenyl-oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	1.91	4.82	-10.09	2	6	0	77	344.342	5	↓ MOL2 SDF SMILES Flexibase

42029555

Analogs

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Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(m-tolyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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	5.5	-9.94	2	6	0	77	358.369	5	↓ MOL2 SDF SMILES Flexibase

42029577

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3,4-dimethylphenyl)-N'-[2-(6-…

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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)	2.73	6.07	-10.33	2	6	0	77	372.396	5	↓ MOL2 SDF SMILES Flexibase

42029581

Analogs

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Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(4-fluorophenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.07	4.89	-9.91	2	6	0	77	362.332	5	↓ MOL2 SDF SMILES Flexibase

42029602

Analogs

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Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(2,4,6-trimethylphenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.17	7.11	-9.84	2	6	0	77	386.423	5	↓ MOL2 SDF SMILES Flexibase

42029613

Analogs

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Popular Name: N-(3-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3-chlorophenyl)-N'-[2-(6-fluo…

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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)	2.56	5.35	-10.61	2	6	0	77	378.787	5	↓ MOL2 SDF SMILES Flexibase

42029616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(3-fluorophenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.05	4.9	-11.24	2	6	0	77	362.332	5	↓ MOL2 SDF SMILES Flexibase

42029632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methyl-phenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3-chloro-4-methyl-phenyl)-N'-…

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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)	2.96	5.93	-10.72	2	6	0	77	392.814	5	↓ MOL2 SDF SMILES Flexibase

42029662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(2-fluorophenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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	4.94	-10.27	2	6	0	77	362.332	5	↓ MOL2 SDF SMILES Flexibase

42029665

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3-chloro-2-methyl-phenyl)-N'-…

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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	6.12	-9.13	2	6	0	77	392.814	5	↓ MOL2 SDF SMILES Flexibase

42029671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(2-chloro-4-methyl-phenyl)-N'-…

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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)	2.96	6.12	-9.39	2	6	0	77	392.814	5	↓ MOL2 SDF SMILES Flexibase

42029695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(2-isopropylphenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.90	6.98	-9.5	2	6	0	77	386.423	6	↓ MOL2 SDF SMILES Flexibase

42029698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(2,3,4-trifluorophenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.25	5.06	-10.07	2	6	0	77	398.312	5	↓ MOL2 SDF SMILES Flexibase

42029701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-difluorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(2,6-difluorophenyl)-N'-[2-(6-…

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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)	2.14	5.06	-13	2	6	0	77	380.322	5	↓ MOL2 SDF SMILES Flexibase

42029704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(2,4-difluorophenyl)-N'-[2-(6-…

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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)	2.16	5.01	-8.79	2	6	0	77	380.322	5	↓ MOL2 SDF SMILES Flexibase

42029720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3,4-difluorophenyl)-N'-[2-(6-…

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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)	2.16	4.96	-11.84	2	6	0	77	380.322	5	↓ MOL2 SDF SMILES Flexibase

42029730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3,5-dimethylphenyl)-N'-[2-(6-…

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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)	2.73	6.18	-10.15	2	6	0	77	372.396	5	↓ MOL2 SDF SMILES Flexibase

42029736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(5-fluoro-2-methyl-phenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.45	5.79	-10.95	2	6	0	77	376.359	5	↓ MOL2 SDF SMILES Flexibase

42029748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(3-fluoro-4-methyl-phenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.45	5.53	-11.51	2	6	0	77	376.359	5	↓ MOL2 SDF SMILES Flexibase

42029800

Analogs

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Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(2-fluoro-5-methyl-phenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.45	5.61	-10.31	2	6	0	77	376.359	5	↓ MOL2 SDF SMILES Flexibase

42029803

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(5-chloro-2-methyl-phenyl)-N'-…

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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)	2.96	6.24	-10.29	2	6	0	77	392.814	5	↓ MOL2 SDF SMILES Flexibase

42029834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(4-chloro-3-fluoro-phenyl)-N'-…

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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)	2.68	5.4	-11.05	2	6	0	77	396.777	5	↓ MOL2 SDF SMILES Flexibase

42029886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethylphenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(2-ethylphenyl)-N'-[2-(6-fluor…

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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)	2.77	6.49	-9.55	2	6	0	77	372.396	6	↓ MOL2 SDF SMILES Flexibase

42029892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N-(4-fluoro-2-methyl-phenyl)oxamide N'-[2-(6-fluoro-4H-1,3-benzodiox…

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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)	2.45	5.79	-9.54	2	6	0	77	376.359	5	↓ MOL2 SDF SMILES Flexibase

42029921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-fluoro-phenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3-chloro-2-fluoro-phenyl)-N'-…

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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	5.44	-10.13	2	6	0	77	396.777	5	↓ MOL2 SDF SMILES Flexibase

42030016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-difluorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxamide N-(3,5-difluorophenyl)-N'-[2-(6-…

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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)	2.16	4.97	-9.17	2	6	0	77	380.322	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 427910
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 = 427910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=427910&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": "427910"        

    });
</script>

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