ZINC 12

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ZINC Item

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64980244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(3-chlorophenyl)-1,2,4-oxad…

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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)	6.42	12.19	-12.89	0	5	0	61	445.931	3	↓ MOL2 SDF SMILES Flexibase

64980245

Analogs

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Popular Name: 5-cyclopropyl-2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3,5-dimethox…

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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)	5.80	10.29	-13.78	0	7	0	79	471.538	5	↓ MOL2 SDF SMILES Flexibase

64980247

Analogs

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Popular Name: 5-cyclopropyl-2-[5-(p-tolyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(p-tolyl)-1,2…

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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)	6.21	12.36	-12.5	0	5	0	61	425.513	3	↓ MOL2 SDF SMILES Flexibase

64980248

Analogs

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Popular Name: 5-cyclopropyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3,4,5-trimet…

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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	10.82	-14.74	0	8	0	89	501.564	6	↓ MOL2 SDF SMILES Flexibase

64980249

Analogs

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Popular Name: 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(4-bromophenyl)-1,2,4-oxadi…

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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)	6.57	12.31	-11.56	0	5	0	61	490.382	3	↓ MOL2 SDF SMILES Flexibase

64980250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopropyl-2-[5-(4-fluorophen…

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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)	5.93	11.75	-12.05	0	5	0	61	429.476	3	↓ MOL2 SDF SMILES Flexibase

64980251

Analogs

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Popular Name: 2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(4-chlorophenyl)-1,2,4-oxad…

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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)	6.44	12.21	-11.73	0	5	0	61	445.931	3	↓ MOL2 SDF SMILES Flexibase

64980253

Analogs

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Popular Name: 5-cyclopropyl-2-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(4-ethoxyphen…

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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)	6.20	11.92	-12.77	0	6	0	70	455.539	5	↓ MOL2 SDF SMILES Flexibase

64980256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3,4-diethoxy…

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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)	6.16	12.74	-14.58	0	7	0	79	499.592	7	↓ MOL2 SDF SMILES Flexibase

64980258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3-methyl-4-nitro-phenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3-methyl-4-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)	6.10	13.01	-13.99	0	8	0	107	470.51	4	↓ MOL2 SDF SMILES Flexibase

64980259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3-nitropheny…

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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)	5.70	12.39	-17.42	0	8	0	107	456.483	4	↓ MOL2 SDF SMILES Flexibase

64980260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3,4-dichloro…

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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)	7.05	12.65	-12.08	0	5	0	61	480.376	3	↓ MOL2 SDF SMILES Flexibase

64980261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[3-(5-cyclopropyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide N-[4-[3-(5-cyclopropyl-6-oxo-ben…

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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)	4.98	10.59	-18.77	1	7	0	90	468.538	4	↓ MOL2 SDF SMILES Flexibase

64980263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3,4-dimethox…

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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)	5.41	10.9	-14.91	0	7	0	79	471.538	5	↓ MOL2 SDF SMILES Flexibase

64980265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3-fluorophen…

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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)	5.90	11.75	-13.29	0	5	0	61	429.476	3	↓ MOL2 SDF SMILES Flexibase

64980266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(2-fluorophen…

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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)	5.88	11.72	-15.68	0	5	0	61	429.476	3	↓ MOL2 SDF SMILES Flexibase

64980268

Analogs

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Popular Name: 5-cyclopropyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-on 5-cyclopropyl-2-[5-[2-(trifluoro…

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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)	6.61	12.52	-16.73	0	5	0	61	479.483	4	↓ MOL2 SDF SMILES Flexibase

64980269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-chloro-4-fluoro-phenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropyl-benzo[b][1,5]benzothiazepin-6-on 2-[5-(3-chloro-4-fluoro-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)	6.53	12.24	-12.64	0	5	0	61	463.921	3	↓ MOL2 SDF SMILES Flexibase

64980270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-(3-fluoro-4-methyl-phenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopropyl-2-[5-(3-fluoro-4-m…

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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)	6.30	12.39	-12.43	0	5	0	61	443.503	3	↓ MOL2 SDF SMILES Flexibase

64980271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-on 5-cyclopropyl-2-[5-[4-(trifluoro…

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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)	6.66	12.69	-12.27	0	5	0	61	479.483	4	↓ MOL2 SDF SMILES Flexibase

64980272

Analogs

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Popular Name: 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropyl-benzo[b][1,4]benzothiazepin-6-one 2-[5-(2-chlorophenyl)-1,2,4-oxad…

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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)	6.39	12.1	-14.59	0	5	0	61	445.931	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 375069
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 = 375069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=375069&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": "375069"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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