ZINC 12

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10508902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-ylmethyl)-3,5-difluoro-benzenesulfonamide N-(2,5-dioxabicyclo[4.4.0]deca-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)	2.17	-3.55	-11.73	1	5	0	64	341.335	4	↓ MOL2 SDF SMILES Flexibase

10509379

Analogs

36723283

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethyl)-3,5-difluoro-N-methyl-benzenesulfonamide N-(2,5-dioxabicyclo[4.4.0]deca-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)	2.41	-1.68	-13.33	0	5	0	55	355.362	4	↓ MOL2 SDF SMILES Flexibase

18941111

Analogs

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Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-nitro-benzenesulfonamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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)	2.81	5.86	-17.74	1	8	0	110	378.406	5	↓ MOL2 SDF SMILES Flexibase

18941112

Analogs

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Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-nitro-benzenesulfonamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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)	2.81	5.96	-15.28	1	8	0	110	378.406	5	↓ MOL2 SDF SMILES Flexibase

18941113

Analogs

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Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-nitro-benzenesulfonamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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)	2.38	5.75	-17.22	1	8	0	110	364.379	5	↓ MOL2 SDF SMILES Flexibase

18941114

Analogs

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Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-nitro-benzenesulfonamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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)	2.38	5.87	-17.02	1	8	0	110	364.379	5	↓ MOL2 SDF SMILES Flexibase

18941117

Analogs

8225292
8225293

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Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4,6-trimethyl-benzenesulfonamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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	6.52	-11.33	1	5	0	65	361.463	4	↓ MOL2 SDF SMILES Flexibase

18941118

Analogs

8225292
8225293

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4,6-trimethyl-benzenesulfonamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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	6.7	-11.02	1	5	0	65	361.463	4	↓ MOL2 SDF SMILES Flexibase

18941127

Analogs

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Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxy-3-nitro-benzenesulfonamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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)	2.42	5.14	-18.9	1	9	0	120	394.405	6	↓ MOL2 SDF SMILES Flexibase

18941128

Analogs

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Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxy-3-nitro-benzenesulfonamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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)	2.42	5.05	-18.88	1	9	0	120	394.405	6	↓ MOL2 SDF SMILES Flexibase

18941133

Analogs

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Popular Name: 3,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide 3,5-dichloro-N-[(1R)-1-(2,3-dihy…

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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)	3.76	5.3	-10.89	1	5	0	65	388.272	4	↓ MOL2 SDF SMILES Flexibase

18941134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide 3,5-dichloro-N-[(1S)-1-(2,3-dihy…

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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)	3.76	5.36	-10.22	1	5	0	65	388.272	4	↓ MOL2 SDF SMILES Flexibase

18941141

Analogs

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Popular Name: 2-bromo-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide 2-bromo-N-[(1R)-1-(2,3-dihydro-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)	3.23	5.17	-13.19	1	5	0	65	398.278	4	↓ MOL2 SDF SMILES Flexibase

18941142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide 2-bromo-N-[(1S)-1-(2,3-dihydro-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)	3.23	5.13	-11.78	1	5	0	65	398.278	4	↓ MOL2 SDF SMILES Flexibase

14241233

Analogs

14022469

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-benzenesulfonamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.35	3.89	-13.13	1	6	0	74	349.408	6	↓ MOL2 SDF SMILES Flexibase

62620503

Analogs

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Popular Name: ethyl ethyl

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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)	4.20	7.07	-12.29	1	7	0	91	484.368	7	↓ MOL2 SDF SMILES Flexibase

69083051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-benzenesulfonamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.34	4.33	-11.93	1	5	0	65	319.382	4	↓ MOL2 SDF SMILES Flexibase

69083069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-benzenesulfonamide N-(2,3-dihydro-1,4-benzodioxin-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)	1.92	3.48	-13.56	1	6	0	74	335.381	5	↓ MOL2 SDF SMILES Flexibase

69088878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(1R)-1-methylpropyl]benzenesulfonamide N-(2,3-dihydro-1,4-benzodioxin-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)	4.01	8.12	-11.95	0	5	0	56	375.49	6	↓ MOL2 SDF SMILES Flexibase

69088886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(1S)-1-methylpropyl]benzenesulfonamide N-(2,3-dihydro-1,4-benzodioxin-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)	4.01	8.12	-11.98	0	5	0	56	375.49	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9650
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 = 9650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9650&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": "9650"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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