ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54861489

Analogs

32269458

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-dimethyl-2-(N-methylanilino)-4,6-dihydro-1,3-benzothiazol-7-one 5,5-dimethyl-2-(N-methylanilino)…

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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	9.42	-10	0	3	0	33	286.4	2	↓ MOL2 SDF SMILES Flexibase

54861490

Analogs

32269458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-methylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-methylanilino)-5,6-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.37	8.51	-10.7	0	3	0	33	258.346	2	↓ MOL2 SDF SMILES Flexibase

54861673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-2-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-ethyl-2-methyl-anilino)-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)	4.15	10.08	-10.58	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

54862598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-3-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-ethyl-3-methyl-anilino)-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)	4.17	10.07	-10.42	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

54862884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-2-fluoro-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-ethyl-2-fluoro-anilino)-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)	3.87	9.47	-12.42	0	3	0	33	290.363	3	↓ MOL2 SDF SMILES Flexibase

54862893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-4-fluoro-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-ethyl-4-fluoro-anilino)-5,6…

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Activity (Go SEA)

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)	3.91	9.8	-10.76	0	3	0	33	290.363	3	↓ MOL2 SDF SMILES Flexibase

54862901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methoxy-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(3-methoxy-N-methyl-anilino)-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)	3.41	7.8	-11.52	0	4	0	42	288.372	3	↓ MOL2 SDF SMILES Flexibase

54862959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,3-dimethylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(N,3-dimethylanilino)-5,5-dime…

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Activity (Go SEA)

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)	4.69	10.09	-9.81	0	3	0	33	300.427	2	↓ MOL2 SDF SMILES Flexibase

54862961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,3-dimethylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N,3-dimethylanilino)-5,6-dihy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.80	9.17	-10.51	0	3	0	33	272.373	2	↓ MOL2 SDF SMILES Flexibase

54863034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-4-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-ethyl-4-methyl-anilino)-5,6…

Find On: PubMed — Wikipedia — Google

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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	10.08	-10.38	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

54863042

Analogs

32269458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluoro-N-methyl-anilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(4-fluoro-N-methyl-anilino)-5,…

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Activity (Go SEA)

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)	4.43	9.49	-9.65	0	3	0	33	304.39	2	↓ MOL2 SDF SMILES Flexibase

54863044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluoro-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-fluoro-N-methyl-anilino)-5,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	8.57	-10.37	0	3	0	33	276.336	2	↓ MOL2 SDF SMILES Flexibase

54863060

Analogs

32269458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,4-dimethylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(N,4-dimethylanilino)-5,5-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.71	10.1	-9.75	0	3	0	33	300.427	2	↓ MOL2 SDF SMILES Flexibase

54863062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,4-dimethylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N,4-dimethylanilino)-5,6-dihy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.82	9.18	-10.54	0	3	0	33	272.373	2	↓ MOL2 SDF SMILES Flexibase

54863071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxy-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(2-methoxy-N-methyl-anilino)-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.38	8	-12.8	0	4	0	42	288.372	3	↓ MOL2 SDF SMILES Flexibase

54863133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-3-fluoro-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N-ethyl-3-fluoro-anilino)-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)	3.89	9.8	-12.06	0	3	0	33	290.363	3	↓ MOL2 SDF SMILES Flexibase

54863173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,2-dimethylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(N,2-dimethylanilino)-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)	4.66	10.37	-10.01	0	3	0	33	300.427	2	↓ MOL2 SDF SMILES Flexibase

54863176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,2-dimethylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N,2-dimethylanilino)-5,6-dihy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.77	9.45	-10.75	0	3	0	33	272.373	2	↓ MOL2 SDF SMILES Flexibase

54863194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-ethyl-N-methyl-anilino)-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)	4.29	9.95	-10.27	0	3	0	33	286.4	3	↓ MOL2 SDF SMILES Flexibase

54863200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxy-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-methoxy-N-methyl-anilino)-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.43	7.8	-11.5	0	4	0	42	288.372	3	↓ MOL2 SDF SMILES Flexibase

54863210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-fluoro-N-methyl-anilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(2-fluoro-N-methyl-anilino)-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)	4.38	9.63	-12.11	0	3	0	33	304.39	2	↓ MOL2 SDF SMILES Flexibase

54863212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-fluoro-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(2-fluoro-N-methyl-anilino)-5,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.49	8.71	-12.6	0	3	0	33	276.336	2	↓ MOL2 SDF SMILES Flexibase

54863249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,2,4-trimethylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N,2,4-trimethylanilino)-5,6-d…

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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	10.11	-10.67	0	3	0	33	286.4	2	↓ MOL2 SDF SMILES Flexibase

54863274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluoro-N-methyl-anilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(3-fluoro-N-methyl-anilino)-5,…

Find On: PubMed — Wikipedia — Google

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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)	4.40	9.49	-9.86	0	3	0	33	304.39	2	↓ MOL2 SDF SMILES Flexibase

54863276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluoro-N-methyl-anilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(3-fluoro-N-methyl-anilino)-5,…

Find On: PubMed — Wikipedia — Google

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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)	3.51	8.57	-10.53	0	3	0	33	276.336	2	↓ MOL2 SDF SMILES Flexibase

54863284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N,3,5-trimethylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(N,3,5-trimethylanilino)-5,6-d…

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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	9.83	-10.54	0	3	0	33	286.4	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157524
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 = 157524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157524&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": "157524"        

    });
</script>

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