ZINC 12

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ZINC Item

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53542526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-sulfamoyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 2-methyl-5-sulfamoyl-N-[(4R)-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)	1.76	3.85	-14.95	3	6	0	102	376.478	3	↓ MOL2 SDF SMILES Flexibase

53542528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-sulfamoyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 2-methyl-5-sulfamoyl-N-[(4S)-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)	1.76	3.85	-14.44	3	6	0	102	376.478	3	↓ MOL2 SDF SMILES Flexibase

53543085

Analogs

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Popular Name: 3-[[(S)-methylsulfinyl]methyl]-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 3-[[(S)-methylsulfinyl]methyl]-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)	1.63	7.44	-27.28	1	4	0	59	359.491	4	↓ MOL2 SDF SMILES Flexibase

53543087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(S)-methylsulfinyl]methyl]-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 3-[[(S)-methylsulfinyl]methyl]-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)	1.63	7.44	-27.5	1	4	0	59	359.491	4	↓ MOL2 SDF SMILES Flexibase

53543089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(R)-methylsulfinyl]methyl]-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 3-[[(R)-methylsulfinyl]methyl]-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)	1.63	7.44	-17.24	1	4	0	59	359.491	4	↓ MOL2 SDF SMILES Flexibase

53543090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(R)-methylsulfinyl]methyl]-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 3-[[(R)-methylsulfinyl]methyl]-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)	1.63	7.44	-17.21	1	4	0	59	359.491	4	↓ MOL2 SDF SMILES Flexibase

53543445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-sulfamoyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 2-chloro-5-sulfamoyl-N-[(4S)-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)	1.99	3.7	-16.3	3	6	0	102	396.896	3	↓ MOL2 SDF SMILES Flexibase

53543447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-sulfamoyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 2-chloro-5-sulfamoyl-N-[(4R)-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)	1.99	3.7	-15.71	3	6	0	102	396.896	3	↓ MOL2 SDF SMILES Flexibase

53543934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(methoxysulfamoyl)-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 4-(methoxysulfamoyl)-N-[(4S)-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)	1.71	4.31	-16.78	2	7	0	98	392.477	5	↓ MOL2 SDF SMILES Flexibase

53543935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(methoxysulfamoyl)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]benzamide 4-(methoxysulfamoyl)-N-[(4R)-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)	1.71	4.31	-16.6	2	7	0	98	392.477	5	↓ MOL2 SDF SMILES Flexibase

58334601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]terephthalamide N1-[(4R)-2,6,6-trimethyl-5,7-dih…

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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)	1.51	5.01	-14.35	3	5	0	85	326.396	3	↓ MOL2 SDF SMILES Flexibase

62819986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-(ethylamino)-N-[(4R)-4,5,6,7-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)	1.76	6.5	-9.72	2	4	0	54	284.359	4	↓ MOL2 SDF SMILES Flexibase

62819987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-(ethylamino)-N-[(4S)-4,5,6,7-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)	1.76	6.5	-9.76	2	4	0	54	284.359	4	↓ MOL2 SDF SMILES Flexibase

62822969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-amino-4-fluoro-N-[(4R)-4,5,6,7…

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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)	1.15	4.78	-9.04	3	4	0	68	274.295	2	↓ MOL2 SDF SMILES Flexibase

62822970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-amino-4-fluoro-N-[(4S)-4,5,6,7…

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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)	1.15	4.78	-8.91	3	4	0	68	274.295	2	↓ MOL2 SDF SMILES Flexibase

62822971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-chloro-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-amino-4-chloro-N-[(4R)-4,5,6,7…

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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)	1.67	5.23	-8.61	3	4	0	68	290.75	2	↓ MOL2 SDF SMILES Flexibase

62822972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-chloro-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-amino-4-chloro-N-[(4S)-4,5,6,7…

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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)	1.67	5.23	-8.54	3	4	0	68	290.75	2	↓ MOL2 SDF SMILES Flexibase

63010909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-fluoro-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 4-amino-3-fluoro-N-[(4R)-4,5,6,7…

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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)	1.15	4.48	-10.47	3	4	0	68	274.295	2	↓ MOL2 SDF SMILES Flexibase

63010910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-fluoro-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 4-amino-3-fluoro-N-[(4S)-4,5,6,7…

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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)	1.15	4.48	-10.47	3	4	0	68	274.295	2	↓ MOL2 SDF SMILES Flexibase

63011693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 3,4,5-trifluoro-N-[(4R)-4,5,6,7-…

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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)	1.92	6.69	-9.9	1	3	0	42	295.26	2	↓ MOL2 SDF SMILES Flexibase

63011694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 3,4,5-trifluoro-N-[(4S)-4,5,6,7-…

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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)	1.92	6.69	-9.89	1	3	0	42	295.26	2	↓ MOL2 SDF SMILES Flexibase

69458127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(methoxymethyl)-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 4-(methoxymethyl)-N-[(4R)-4,5,6,…

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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)	1.53	6.23	-12.03	1	4	0	51	285.343	4	↓ MOL2 SDF SMILES Flexibase

69458130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(methoxymethyl)-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 4-(methoxymethyl)-N-[(4S)-4,5,6,…

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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)	1.53	6.23	-11.88	1	4	0	51	285.343	4	↓ MOL2 SDF SMILES Flexibase

42033212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-(methylamino)-N-[(4R)-4,5,6,7-…

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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	5.67	-9.71	2	4	0	54	270.332	3	↓ MOL2 SDF SMILES Flexibase

42033214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]benzamide 2-(methylamino)-N-[(4S)-4,5,6,7-…

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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	5.67	-9.84	2	4	0	54	270.332	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77309
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 = 77309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77309&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": "77309"        

    });
</script>

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