ZINC 12

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62027727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(4-chlorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1S)-1-(4-chlorophenyl)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)	4.31	10.32	-10.93	0	3	0	33	320.845	3	↓ MOL2 SDF SMILES Flexibase

62027729

Analogs

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Popular Name: 2-[[(1R)-1-(4-chlorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1R)-1-(4-chlorophenyl)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)	4.31	9.71	-11.24	0	3	0	33	320.845	3	↓ MOL2 SDF SMILES Flexibase

62027737

Analogs

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Popular Name: 2-[[(1S)-1-(2-chlorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1S)-1-(2-chlorophenyl)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)	4.26	9.53	-12.98	0	3	0	33	320.845	3	↓ MOL2 SDF SMILES Flexibase

62027738

Analogs

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Popular Name: 2-[[(1R)-1-(2-chlorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1R)-1-(2-chlorophenyl)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)	4.26	9.6	-13.16	0	3	0	33	320.845	3	↓ MOL2 SDF SMILES Flexibase

62027747

Analogs

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Popular Name: 2-[[(1S)-1-(3-chlorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1S)-1-(3-chlorophenyl)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)	4.29	10.31	-10.06	0	3	0	33	320.845	3	↓ MOL2 SDF SMILES Flexibase

62027748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(3-chlorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1R)-1-(3-chlorophenyl)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)	4.29	9.71	-10.61	0	3	0	33	320.845	3	↓ MOL2 SDF SMILES Flexibase

62027755

Analogs

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Popular Name: 2-[[(1S)-1-(2-fluorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1S)-1-(2-fluorophenyl)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)	3.75	9.33	-14.21	0	3	0	33	304.39	3	↓ MOL2 SDF SMILES Flexibase

62027756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(2-fluorophenyl)ethyl]-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[[(1R)-1-(2-fluorophenyl)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)	3.75	9.35	-14.24	0	3	0	33	304.39	3	↓ MOL2 SDF SMILES Flexibase

54861692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(methyl)amino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-[benzyl(methyl)amino]-5,5-dime…

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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)	3.96	9.83	-11.16	0	3	0	33	300.427	3	↓ MOL2 SDF SMILES Flexibase

54861694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(methyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[benzyl(methyl)amino]-5,6-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)	3.08	8.92	-11.92	0	3	0	33	272.373	3	↓ MOL2 SDF SMILES Flexibase

54861761

Analogs

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Popular Name: 2-[methyl(p-tolylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[methyl(p-tolylmethyl)amino]-5…

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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)	3.52	9.59	-11.99	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

54861779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluorophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(3-fluorophenyl)methyl-methyl…

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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)	3.21	8.99	-15.08	0	3	0	33	290.363	3	↓ MOL2 SDF SMILES Flexibase

54861806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(ethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[benzyl(ethyl)amino]-5,6-dihyd…

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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)	3.45	9.86	-11.76	0	3	0	33	286.4	4	↓ MOL2 SDF SMILES Flexibase

54862857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(3-chlorophenyl)methyl-methyl…

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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)	3.73	9.44	-13.94	0	3	0	33	306.818	3	↓ MOL2 SDF SMILES Flexibase

54863140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-methoxyphenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(4-methoxyphenyl)methyl-methy…

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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)	3.13	8.22	-13.23	0	4	0	42	302.399	4	↓ MOL2 SDF SMILES Flexibase

54863167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-methoxyphenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(2-methoxyphenyl)methyl-methy…

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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)	3.08	8.42	-11.25	0	4	0	42	302.399	4	↓ MOL2 SDF SMILES Flexibase

54863321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-bromophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(3-bromophenyl)methyl-methyl-…

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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)	3.86	9.54	-13.86	0	3	0	33	351.269	3	↓ MOL2 SDF SMILES Flexibase

54863346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-bromophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(2-bromophenyl)methyl-methyl-…

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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)	3.84	9.97	-10.36	0	3	0	33	351.269	3	↓ MOL2 SDF SMILES Flexibase

54863354

Analogs

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Popular Name: 2-[(2-fluorophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(2-fluorophenyl)methyl-methyl…

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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)	3.19	8.76	-14.61	0	3	0	33	290.363	3	↓ MOL2 SDF SMILES Flexibase

54863431

Analogs

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Popular Name: 2-[methyl(o-tolylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[methyl(o-tolylmethyl)amino]-5…

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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)	3.48	10.01	-11.41	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

54863679

Analogs

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Popular Name: 2-[(4-chlorophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(4-chlorophenyl)methyl-methyl…

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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)	3.75	9.44	-12.54	0	3	0	33	306.818	3	↓ MOL2 SDF SMILES Flexibase

54863791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(2-chlorophenyl)methyl-methyl…

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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)	3.70	9.88	-10.48	0	3	0	33	306.818	3	↓ MOL2 SDF SMILES Flexibase

54863800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-bromophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(4-bromophenyl)methyl-methyl-…

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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)	3.88	9.54	-12.43	0	3	0	33	351.269	3	↓ MOL2 SDF SMILES Flexibase

54863830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methoxyphenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(3-methoxyphenyl)methyl-methy…

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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)	3.11	8.22	-15.03	0	4	0	42	302.399	4	↓ MOL2 SDF SMILES Flexibase

54863840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methyl-methyl-amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[(4-fluorophenyl)methyl-methyl…

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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)	3.24	8.99	-13.18	0	3	0	33	290.363	3	↓ MOL2 SDF SMILES Flexibase

54863848

Analogs

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Popular Name: 2-[methyl(m-tolylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[methyl(m-tolylmethyl)amino]-5…

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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)	3.50	9.58	-11.91	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12008
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 = 12008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12008&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": "12008"        

    });
</script>

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