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ZINC Item

Suppliers, Protomers, & Similar Substances

18948772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-9,10,10-trioxo-N-[(1-phenylpyrazol-4-yl)methyl]thioxanthene-3-carboxamide N-methyl-9,10,10-trioxo-N-[(1-ph…

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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)	2.37	9.34	-22.63	0	7	0	89	457.511	4	↓ MOL2 SDF SMILES Flexibase

12539150

Analogs

3533088
3534104
3537736

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[1-[(1R)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] [2-[1-[(1R)-2-methoxy-1-methyl-e…

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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)	3.37	10.34	-16.46	0	8	0	109	495.553	8	↓ MOL2 SDF SMILES Flexibase

12854711

Analogs

12854716

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-(2-thienyl)propyl]-9,10,10-trioxo-thioxanthene-3-carboxamide N-[(1R)-2-methyl-1-(2-thienyl)pr…

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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	7.77	-14.93	1	5	0	80	425.531	4	↓ MOL2 SDF SMILES Flexibase

12854716

Analogs

12854711

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-(2-thienyl)propyl]-9,10,10-trioxo-thioxanthene-3-carboxamide N-[(1S)-2-methyl-1-(2-thienyl)pr…

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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	7.44	-14.92	1	5	0	80	425.531	4	↓ MOL2 SDF SMILES Flexibase

13014365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]-9,10,10-trioxo-thioxanthene-3-carboxamide N-[4-(4-ethoxyphenyl)-5-methyl-t…

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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)	4.62	9.19	-19.42	1	7	0	102	504.589	5	↓ MOL2 SDF SMILES Flexibase

13015013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9,10,10-trioxothioxanthene-3-carbonyl)BLAHone (9,10,10-trioxothioxanthene-3-ca…

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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)	5.44	10.28	-18.05	0	7	0	103	490.496	1	↓ MOL2 SDF SMILES Flexibase

14015635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10,10-trioxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thioxanthene-3-carboxamide 9,10,10-trioxo-N-[2-(2-oxopyrrol…

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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)	2.56	8.05	-25.62	1	7	0	101	446.484	3	↓ MOL2 SDF SMILES Flexibase

14227058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10,10-trioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thioxanthene-3-carboxamide 9,10,10-trioxo-N-(2-pyrrolidin-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)	4.28	7.63	-22.75	1	7	0	96	489.578	3	↓ MOL2 SDF SMILES Flexibase

14241677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenyl)sulfanylethyl]-9,10,10-trioxo-thioxanthene-3-carboxamide N-[2-(4-chlorophenyl)sulfanyleth…

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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)	4.28	8.14	-20	1	5	0	80	457.96	5	↓ MOL2 SDF SMILES Flexibase

14252990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-hydroxyphenyl)-9,10,10-trioxo-thioxanthene-3-carboxamide N-(3-hydroxyphenyl)-9,10,10-trio…

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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)	2.74	3.41	-21.63	2	6	0	101	379.393	2	↓ MOL2 SDF SMILES Flexibase

15940391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10,10-trioxo-N,N-dipropyl-thioxanthene-3-carboxamide 9,10,10-trioxo-N,N-dipropyl-thio…

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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	7.44	-15.61	0	5	0	72	371.458	5	↓ MOL2 SDF SMILES Flexibase

65606113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10,10-dioxo-3-[(6R)-2,2,6-trimethylmorpholine-4-carbonyl]thioxanthen-9-one 10,10-dioxo-3-[(6R)-2,2,6-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)	2.34	6.06	-15.84	0	6	0	81	399.468	1	↓ MOL2 SDF SMILES Flexibase

66123348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-morpholino-9,10,10-trioxo-thioxanthene-1-carboxamid N-[[2-chloro-5-(trifluoromethyl)…

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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)	4.34	9.04	-20.1	1	7	0	93	564.969	5	↓ MOL2 SDF SMILES Flexibase

66123477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-trioxo-thioxanthene-1-carboxamide 6-chloro-N-[[2-chloro-5-(trifluo…

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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)	5.08	9.58	-16.67	1	5	0	80	514.308	4	↓ MOL2 SDF SMILES Flexibase

66123637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-benzyloxy-4-fluoro-phenyl)-9,10,10-trioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thioxanthene-1-c 6-(2-benzyloxy-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)	5.41	12.05	-19.69	1	7	0	99	571.626	7	↓ MOL2 SDF SMILES Flexibase

66128865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide N-cyclohexyl-9,10,10-trioxo-6-[4…

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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)	6.17	10.51	-19.25	1	6	0	90	529.536	5	↓ MOL2 SDF SMILES Flexibase

66129612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10,10-trioxo-6-pyrrolidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide 9,10,10-trioxo-6-pyrrolidin-1-yl…

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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)	4.37	9.15	-18.88	1	7	0	93	530.524	6	↓ MOL2 SDF SMILES Flexibase

66136233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-morpholino-9,10,10-trioxo-N-[[2-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide 6-morpholino-9,10,10-trioxo-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)	3.69	8.97	-23.36	1	7	0	93	530.524	5	↓ MOL2 SDF SMILES Flexibase

66136650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10,10-trioxo-6-(1-piperidyl)-N-[[2-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide 9,10,10-trioxo-6-(1-piperidyl)-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)	4.75	11.41	-22.38	1	6	0	84	528.552	5	↓ MOL2 SDF SMILES Flexibase

66138370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-cyclohexylpiperazine-1-carbonyl)-6-(3,4-dimethoxyphenyl)-10,10-dioxo-thioxanthen-9-one 1-(4-cyclohexylpiperazine-1-carb…

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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)	4.51	13.03	-56.96	1	8	1	94	575.707	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	10.89	-22.51	0	8	0	93	574.699	5	↓ MOL2 SDF SMILES Flexibase

66138805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-benzyl-1-piperidyl)-N-[(4-fluorophenyl)methyl]-9,10,10-trioxo-thioxanthene-1-carboxamide 6-(4-benzyl-1-piperidyl)-N-[(4-f…

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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)	5.74	14.27	-19.88	1	6	0	84	568.67	6	↓ MOL2 SDF SMILES Flexibase

66139003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-benzyl-1-piperidyl)-N-(2-furylmethyl)-9,10,10-trioxo-thioxanthene-1-carboxamide 6-(4-benzyl-1-piperidyl)-N-(2-fu…

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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)	4.83	12.33	-19.78	1	7	0	97	540.641	6	↓ MOL2 SDF SMILES Flexibase

66139046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(5-chloro-2-pyridyl)piperazine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-10,10-dioxo-thioxanthen-9-on 1-[4-(5-chloro-2-pyridyl)piperaz…

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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)	4.25	12.23	-24.42	0	9	0	106	604.084	5	↓ MOL2 SDF SMILES Flexibase

66139449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-benzyloxy-4-fluoro-phenyl)-N-(4-methoxyphenyl)-9,10,10-trioxo-thioxanthene-1-carboxamide 6-(2-benzyloxy-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)	6.79	13.78	-22.15	1	7	0	99	593.632	7	↓ MOL2 SDF SMILES Flexibase

66148018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-bromophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide N-[(2-bromophenyl)methyl]-9,10,1…

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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)	6.42	11.32	-19.97	1	6	0	90	616.411	6	↓ MOL2 SDF SMILES Flexibase

66148036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dimethoxyphenyl)-N-[[5-methyl-2-(trifluoromethyl)-3-furyl]methyl]-9,10,10-trioxo-thioxanthene 6-(3,4-dimethoxyphenyl)-N-[[5-me…

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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)	4.64	10.57	-24.38	1	8	0	112	585.556	7	↓ MOL2 SDF SMILES Flexibase

66148613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dimethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxam 6-(3,4-dimethoxyphenyl)-9,10,10-…

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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)	5.28	10.05	-22.77	1	8	0	108	597.567	8	↓ MOL2 SDF SMILES Flexibase

66165991

Analogs

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Popular Name: 6-(4-benzyl-1-piperidyl)-9,10,10-trioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thioxanthene-1-carboxam 6-(4-benzyl-1-piperidyl)-9,10,10…

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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)	4.55	11.5	-21.47	1	7	0	93	544.673	6	↓ MOL2 SDF SMILES Flexibase

66165993

Analogs

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Popular Name: 6-(4-benzyl-1-piperidyl)-9,10,10-trioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thioxanthene-1-carboxam 6-(4-benzyl-1-piperidyl)-9,10,10…

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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)	4.55	11.52	-19.47	1	7	0	93	544.673	6	↓ MOL2 SDF SMILES Flexibase

66167258

Analogs

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Popular Name: N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-trioxo-6-(1-piperidyl)thioxanthene-1-carboxam N-[[2-chloro-5-(trifluoromethyl)…

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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	11.47	-19.02	1	6	0	84	562.997	5	↓ MOL2 SDF SMILES Flexibase

70008218

Analogs

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Popular Name: N-[(4-methylthiazol-2-yl)methyl]-9,10,10-trioxo-thioxanthene-3-carboxamide N-[(4-methylthiazol-2-yl)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)	1.83	4.17	-17.83	1	6	0	93	398.465	3	↓ MOL2 SDF SMILES Flexibase

49580963

Analogs

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Popular Name: (2S)-2-phenyl-2-[4-(9,10,10-trioxothioxanthene-3-carbonyl)piperazin-1-yl]acetonitrile (2S)-2-phenyl-2-[4-(9,10,10-trio…

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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)	2.58	7.95	-18.51	0	7	0	99	471.538	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	9.87	-60.45	1	7	1	100	472.546	3	↓ MOL2 SDF SMILES Flexibase

49580964

Analogs

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Popular Name: (2R)-2-phenyl-2-[4-(9,10,10-trioxothioxanthene-3-carbonyl)piperazin-1-yl]acetonitrile (2R)-2-phenyl-2-[4-(9,10,10-trio…

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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)	2.58	7.76	-20.05	0	7	0	99	471.538	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	9.87	-61.18	1	7	1	100	472.546	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43567
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 = 43567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=43567&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": "43567"        

    });
</script>

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