ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9422008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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)	0.48	-4.99	-31.5	0	6	0	60	353.469	3	↓ MOL2 SDF SMILES Flexibase

9422009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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)	0.48	-5.32	-26.78	0	6	0	60	353.469	3	↓ MOL2 SDF SMILES Flexibase

9422010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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)	0.48	-5.36	-24.59	0	6	0	60	353.469	3	↓ MOL2 SDF SMILES Flexibase

9422011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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)	0.48	-4.99	-27.89	0	6	0	60	353.469	3	↓ MOL2 SDF SMILES Flexibase

4168048

Analogs

3643076

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-methoxyphenyl)-8-(4-methoxyphenyl)-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thion 6-(3-methoxyphenyl)-8-(4-methoxy…

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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)	3.36	-4.24	-22.63	0	6	0	59	404.513	4	↓ MOL2 SDF SMILES Flexibase

4168054

Analogs

6719021
6719022
6719023
6719024
39909679

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2,5-dimethoxyphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(2,5-dimethoxyphenyl)-3,3-diox…

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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)	3.31	-3.6	-28.46	0	6	0	59	404.513	4	↓ MOL2 SDF SMILES Flexibase

4168068

Analogs

3643085
1128150

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-chlorophenyl)-8-(3-methoxyphenyl)-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-chlorophenyl)-8-(3-methoxyp…

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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)	3.98	-4.4	-21.17	0	5	0	49	408.932	3	↓ MOL2 SDF SMILES Flexibase

4168072

Analogs

4168074
4168075
34366932
34366933
34366934

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-3,3-dioxo-8-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-fluorophenyl)-3,3-dioxo-8-p…

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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)	3.43	-3.53	-21.51	0	4	0	40	362.451	2	↓ MOL2 SDF SMILES Flexibase

4168074

Analogs

4168075
34366932
34366933
34366934
34366935

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-3,3-dioxo-8-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-fluorophenyl)-3,3-dioxo-8-p…

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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)	3.43	-3.9	-19.14	0	4	0	40	362.451	2	↓ MOL2 SDF SMILES Flexibase

4168075

Analogs

34366932
34366933
34366934
34366935
4168074

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-3,3-dioxo-8-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-fluorophenyl)-3,3-dioxo-8-p…

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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)	3.43	-3.6	-29.32	0	4	0	40	362.451	2	↓ MOL2 SDF SMILES Flexibase

4168076

Analogs

3643087
1018774

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-3-(4-methylphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide 1-(4-fluorophenyl)-3-(4-methylph…

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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	-3.28	-29.03	0	4	0	40	376.478	2	↓ MOL2 SDF SMILES Flexibase

4168085

Analogs

40175950
40175951
40175952
40175953
3643088

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-3-(4-methoxyphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide 1-(4-fluorophenyl)-3-(4-methoxyp…

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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)	3.49	-3.59	-29.59	0	5	0	49	392.477	3	↓ MOL2 SDF SMILES Flexibase

4168720

Analogs

4168724
40166247
2697120
2697122

Draw Identity 99% 90% 80% 70%

Popular Name: 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$…

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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)	2.40	-4.46	-29.04	0	4	0	40	310.444	2	↓ MOL2 SDF SMILES Flexibase

4168724

Analogs

40166247
4168720
2697120

Draw Identity 99% 90% 80% 70%

Popular Name: 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$…

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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)	2.40	-4.86	-19.48	0	4	0	40	310.444	2	↓ MOL2 SDF SMILES Flexibase

4168725

Analogs

40166950
40166951
40166952
40166953
40167332

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-3,3-dioxo-8-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-methyl-3,3-dioxo-8-(p-tolyl)-3…

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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)	2.02	-4.69	-29.34	0	4	0	40	296.417	1	↓ MOL2 SDF SMILES Flexibase

4168730

Analogs

4168731
4168732
4168734
6669621
6669622

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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	-4.96	-29.52	0	5	0	49	312.416	2	↓ MOL2 SDF SMILES Flexibase

4168731

Analogs

4168732
4168734
6669621
6669622
6669623

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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	-5.4	-20.98	0	5	0	49	312.416	2	↓ MOL2 SDF SMILES Flexibase

4168732

Analogs

4168734
6669621
6669622
6669623
6669624

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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	-5.34	-20.79	0	5	0	49	312.416	2	↓ MOL2 SDF SMILES Flexibase

4168734

Analogs

40167029
40167030
40167031
40167032
40175926

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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	-4.88	-22.57	0	5	0	49	312.416	2	↓ MOL2 SDF SMILES Flexibase

5027888

Analogs

26505307
26505312
26505316
26505321

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2,3-dimethylphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(2,3-dimethylphenyl)-3,3-dioxo…

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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)	4.07	-3.38	-20.9	0	4	0	40	372.515	2	↓ MOL2 SDF SMILES Flexibase

5027889

Analogs

26505307
26505312
26505316
26505321

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2,3-dimethylphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(2,3-dimethylphenyl)-3,3-dioxo…

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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)	4.07	-3.57	-18.83	0	4	0	40	372.515	2	↓ MOL2 SDF SMILES Flexibase

5027898

Analogs

40175926
40175927
40175928
40175929
40175930

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-ethoxyphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(4-ethoxyphenyl)-3,3-dioxo-6-p…

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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	-4.32	-29.33	0	5	0	49	388.514	4	↓ MOL2 SDF SMILES Flexibase

5027899

Analogs

40175926
40175927
40175928
40175929
40175930

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-ethoxyphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(4-ethoxyphenyl)-3,3-dioxo-6-p…

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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	-4.62	-19.63	0	5	0	49	388.514	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7154
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 = 7154 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7154&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": "7154"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was