ZINC 12

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ZINC Item

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52946240

Analogs

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Popular Name: (2R)-3-(4-bromo-2-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(4-bromo-2-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)	2.10	3.82	-63.02	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-bromo-2-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(4-bromo-2-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)	2.10	3.78	-71.44	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946242

Analogs

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Popular Name: (2R)-3-(4-bromo-2-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(4-bromo-2-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)	2.10	3.81	-62.52	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946243

Analogs

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Popular Name: (2S)-3-(4-bromo-2-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(4-bromo-2-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)	2.10	3.77	-77.13	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946244

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluoro-4-methoxy-phenyl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.34	2.48	-72.38	3	4	1	71	302.391	5	↓ MOL2 SDF SMILES Flexibase

52946245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluoro-4-methoxy-phenyl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.34	2.03	-71	3	4	1	71	302.391	5	↓ MOL2 SDF SMILES Flexibase

52946246

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluoro-4-methoxy-phenyl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.34	2.47	-72.26	3	4	1	71	302.391	5	↓ MOL2 SDF SMILES Flexibase

52946247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluoro-4-methoxy-phenyl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.34	2.03	-70.72	3	4	1	71	302.391	5	↓ MOL2 SDF SMILES Flexibase

52946248

Analogs

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Popular Name: (2R)-3-(2,6-dichlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2,6-dichlorophenyl)-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)	2.45	4.08	-58.65	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(2,6-dichlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2,6-dichlorophenyl)-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)	2.45	3.8	-52.5	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(2,6-dichlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2,6-dichlorophenyl)-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)	2.45	3.89	-57.86	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(2,6-dichlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2,6-dichlorophenyl)-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)	2.45	3.81	-54.79	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946252

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	2.06	4.09	-69.44	3	3	1	62	322.372	5	↓ MOL2 SDF SMILES Flexibase

52946253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	2.06	3.65	-68.12	3	3	1	62	322.372	5	↓ MOL2 SDF SMILES Flexibase

52946254

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	2.06	4.09	-69.22	3	3	1	62	322.372	5	↓ MOL2 SDF SMILES Flexibase

52946255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	2.06	3.65	-67.89	3	3	1	62	322.372	5	↓ MOL2 SDF SMILES Flexibase

52946280

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.19	3.09	-68.14	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52946281

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.19	2.66	-66.36	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52946282

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-phenyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.19	3.09	-67.6	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52946283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-phenyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.19	2.64	-66.8	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52946300

Analogs

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Popular Name: (2R)-3-(5-bromo-2-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(5-bromo-2-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)	2.10	3.77	-69.94	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(5-bromo-2-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(5-bromo-2-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)	2.10	3.24	-67.81	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946302

Analogs

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Popular Name: (2R)-3-(5-bromo-2-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(5-bromo-2-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)	2.10	3.79	-69.22	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946303

Analogs

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Popular Name: (2S)-3-(5-bromo-2-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(5-bromo-2-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)	2.10	3.2	-68.42	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946308

Analogs

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Popular Name: (2R)-3-(2,4-dichlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2,4-dichlorophenyl)-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)	2.48	4.18	-61.51	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946309

Analogs

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Popular Name: (2S)-3-(2,4-dichlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2,4-dichlorophenyl)-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)	2.48	4.02	-70.61	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946310

Analogs

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Popular Name: (2R)-3-(2,4-dichlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2,4-dichlorophenyl)-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)	2.48	4.02	-61.7	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946311

Analogs

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Popular Name: (2S)-3-(2,4-dichlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2,4-dichlorophenyl)-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)	2.48	4.02	-76.35	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946312

Analogs

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Popular Name: (2R)-3-(2-chloro-4-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2-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)	1.96	3.74	-62.37	3	3	1	62	306.81	4	↓ MOL2 SDF SMILES Flexibase

52946313

Analogs

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Popular Name: (2S)-3-(2-chloro-4-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2-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)	1.96	3.57	-71.76	3	3	1	62	306.81	4	↓ MOL2 SDF SMILES Flexibase

52946314

Analogs

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Popular Name: (2R)-3-(2-chloro-4-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2-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)	1.96	3.58	-62.54	3	3	1	62	306.81	4	↓ MOL2 SDF SMILES Flexibase

52946315

Analogs

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Popular Name: (2S)-3-(2-chloro-4-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2-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)	1.96	3.58	-77.46	3	3	1	62	306.81	4	↓ MOL2 SDF SMILES Flexibase

52946344

Analogs

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Popular Name: (2R)-3-(4-tert-butylphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(4-tert-butylphenyl)-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)	2.90	5.42	-68.12	3	3	1	62	310.483	5	↓ MOL2 SDF SMILES Flexibase

52946345

Analogs

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Popular Name: (2S)-3-(4-tert-butylphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(4-tert-butylphenyl)-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)	2.90	4.98	-66.37	3	3	1	62	310.483	5	↓ MOL2 SDF SMILES Flexibase

52946346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(4-tert-butylphenyl)-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)	2.90	5.42	-67.5	3	3	1	62	310.483	5	↓ MOL2 SDF SMILES Flexibase

52946347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(4-tert-butylphenyl)-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)	2.90	4.97	-66.92	3	3	1	62	310.483	5	↓ MOL2 SDF SMILES Flexibase

52946348

Analogs

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Popular Name: (2R)-3-(2-bromo-4-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2-bromo-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)	2.10	3.88	-61.59	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(2-bromo-4-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2-bromo-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)	2.10	3.65	-71.78	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(2-bromo-4-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2-bromo-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)	2.10	3.64	-62.43	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(2-bromo-4-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2-bromo-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)	2.10	3.64	-77.67	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(3,4-dichlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(3,4-dichlorophenyl)-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)	2.48	4.06	-72.37	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(3,4-dichlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(3,4-dichlorophenyl)-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)	2.48	3.63	-71.44	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(3,4-dichlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(3,4-dichlorophenyl)-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)	2.48	4.06	-72.25	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(3,4-dichlorophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(3,4-dichlorophenyl)-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)	2.48	3.62	-71.03	3	3	1	62	323.265	4	↓ MOL2 SDF SMILES Flexibase

52946360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(3-bromo-4-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(3-bromo-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)	2.10	3.76	-73.11	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(3-bromo-4-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(3-bromo-4-fluoro-phenyl)…

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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)	2.10	3.32	-72.19	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(3-bromo-4-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(3-bromo-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)	2.10	3.75	-73	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(3-bromo-4-fluoro-phenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(3-bromo-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)	2.10	3.31	-71.74	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(2-bromo-5-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(2-bromo-5-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)	2.10	3.66	-70.33	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

52946365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(2-bromo-5-fluoro-phenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(2-bromo-5-fluoro-phenyl)…

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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)	2.10	3.25	-64.73	3	3	1	62	351.261	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 37906 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "37906"        

    });
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