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ZINC Item

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62028338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1S)-1-(2-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(2-chlorophenyl)…

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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)	0.98	8.55	-54.58	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1R)-1-(2-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(2-chlorophenyl)…

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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)	0.98	7.28	-44.08	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1S)-1-(2-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(2-chlorophenyl)…

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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)	0.98	8.71	-55.61	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1R)-1-(2-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(2-chlorophenyl)…

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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)	0.98	8.34	-58.76	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028482

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(3-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(3-chlorophenyl)…

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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)	1.00	8.8	-61.77	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1R)-1-(3-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(3-chlorophenyl)…

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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)	1.00	8.59	-41.36	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1S)-1-(3-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(3-chlorophenyl)…

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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)	1.00	8.68	-55.92	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(3-chlorophenyl)…

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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)	1.00	8.34	-54.31	0	5	-1	64	327.813	3	↓ MOL2 SDF SMILES Flexibase

62028647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1S)-1-(2-fluorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(2-fluorophenyl)…

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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)	0.46	8.26	-54.19	0	5	-1	64	311.358	3	↓ MOL2 SDF SMILES Flexibase

62028649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(2-fluorophenyl)…

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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)	0.46	7.76	-43.02	0	5	-1	64	311.358	3	↓ MOL2 SDF SMILES Flexibase

62028661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1S)-1-(2-fluorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(2-fluorophenyl)…

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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)	0.46	8.33	-56.26	0	5	-1	64	311.358	3	↓ MOL2 SDF SMILES Flexibase

62028663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methyl-carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(2-fluorophenyl)…

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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)	0.46	7.99	-62.38	0	5	-1	64	311.358	3	↓ MOL2 SDF SMILES Flexibase

52942833

Analogs

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Popular Name: (4R)-3-[(3-nitrophenyl)methylcarbamoyl]thiazolidine-4-carboxylic (4R)-3-[(3-nitrophenyl)methylcar…

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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)	0.03	7.25	-57.73	1	8	-1	118	310.311	4	↓ MOL2 SDF SMILES Flexibase

52942836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3-nitrophenyl)methylcarbamoyl]thiazolidine-4-carboxylic (4S)-3-[(3-nitrophenyl)methylcar…

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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)	0.03	6.74	-55.13	1	8	-1	118	310.311	4	↓ MOL2 SDF SMILES Flexibase

40544649

Analogs

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Popular Name: (4S)-3-[benzyl(isopropyl)carbamoyl]thiazolidine-4-carboxylic (4S)-3-[benzyl(isopropyl)carbamo…

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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)	0.46	8.44	-54.82	0	5	-1	64	307.395	4	↓ MOL2 SDF SMILES Flexibase

40544651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[benzyl(isopropyl)carbamoyl]thiazolidine-4-carboxylic (4R)-3-[benzyl(isopropyl)carbamo…

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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)	0.46	9.98	-59.27	0	5	-1	64	307.395	4	↓ MOL2 SDF SMILES Flexibase

40545296

Analogs

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Popular Name: (4S)-3-[benzyl(ethyl)carbamoyl]thiazolidine-4-carboxylic (4S)-3-[benzyl(ethyl)carbamoyl]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)	0.16	8.43	-60.29	0	5	-1	64	293.368	4	↓ MOL2 SDF SMILES Flexibase

40545298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[benzyl(ethyl)carbamoyl]thiazolidine-4-carboxylic (4R)-3-[benzyl(ethyl)carbamoyl]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)	0.16	8.46	-43.58	0	5	-1	64	293.368	4	↓ MOL2 SDF SMILES Flexibase

40547404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(2,4-dichlorophe…

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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)	1.94	7.86	-55.2	1	5	-1	72	348.231	3	↓ MOL2 SDF SMILES Flexibase

40547405

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(2,4-dichlorophe…

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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)	1.94	7.81	-54.45	1	5	-1	72	348.231	3	↓ MOL2 SDF SMILES Flexibase

40547406

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(2,4-dichlorophe…

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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)	1.94	8.35	-53.66	1	5	-1	72	348.231	3	↓ MOL2 SDF SMILES Flexibase

40547407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(2,4-dichlorophe…

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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)	1.94	8.32	-54.2	1	5	-1	72	348.231	3	↓ MOL2 SDF SMILES Flexibase

40550762

Analogs

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Popular Name: (4S)-3-[(4-fluorophenyl)methylcarbamoyl]thiazolidine-4-carboxylic (4S)-3-[(4-fluorophenyl)methylca…

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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)	0.26	6.09	-52.65	1	5	-1	72	283.304	3	↓ MOL2 SDF SMILES Flexibase

40550763

Analogs

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Popular Name: (4R)-3-[(4-fluorophenyl)methylcarbamoyl]thiazolidine-4-carboxylic (4R)-3-[(4-fluorophenyl)methylca…

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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)	0.26	6.6	-51.81	1	5	-1	72	283.304	3	↓ MOL2 SDF SMILES Flexibase

40551464

Analogs

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Popular Name: (4S)-3-[(2-fluorophenyl)methylcarbamoyl]thiazolidine-4-carboxylic (4S)-3-[(2-fluorophenyl)methylca…

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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)	0.21	6.04	-57.79	1	5	-1	72	283.304	3	↓ MOL2 SDF SMILES Flexibase

40551465

Analogs

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Popular Name: (4R)-3-[(2-fluorophenyl)methylcarbamoyl]thiazolidine-4-carboxylic (4R)-3-[(2-fluorophenyl)methylca…

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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)	0.21	6.55	-54.6	1	5	-1	72	283.304	3	↓ MOL2 SDF SMILES Flexibase

49513254

Analogs

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Popular Name: (4S)-3-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(2-chlorophenyl)…

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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)	1.28	7.35	-57.53	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49513257

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(2-chlorophenyl)…

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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)	1.28	7.3	-56.86	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49513260

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(2-chlorophenyl)…

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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)	1.28	7.85	-56.13	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49513264

Analogs

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Popular Name: (4R)-3-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(2-chlorophenyl)…

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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)	1.28	7.81	-56.59	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527144

Analogs

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Popular Name: (4S)-3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(3-chlorophenyl)…

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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)	1.31	7.38	-55.62	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527145

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(3-chlorophenyl)…

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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)	1.31	7.37	-54.58	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527146

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(3-chlorophenyl)…

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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)	1.31	7.88	-53.69	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527147

Analogs

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Popular Name: (4R)-3-[[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(3-chlorophenyl)…

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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)	1.31	7.87	-54.8	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527272

Analogs

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Popular Name: (4S)-3-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(4-chlorophenyl)…

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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)	1.33	7.39	-53.8	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527273

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(4-chlorophenyl)…

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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)	1.33	7.38	-53.22	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527274

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(4-chlorophenyl)…

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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)	1.33	7.89	-52.38	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527275

Analogs

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Popular Name: (4R)-3-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(4-chlorophenyl)…

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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)	1.33	7.88	-52.92	1	5	-1	72	313.786	3	↓ MOL2 SDF SMILES Flexibase

49527400

Analogs

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Popular Name: (4S)-3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(4-bromophenyl)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)	1.46	7.5	-53.69	1	5	-1	72	358.237	3	↓ MOL2 SDF SMILES Flexibase

49527401

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(4-bromophenyl)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)	1.46	7.49	-53.19	1	5	-1	72	358.237	3	↓ MOL2 SDF SMILES Flexibase

49527402

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(4-bromophenyl)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)	1.46	8	-52.28	1	5	-1	72	358.237	3	↓ MOL2 SDF SMILES Flexibase

49527403

Analogs

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Popular Name: (4R)-3-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(4-bromophenyl)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)	1.46	7.99	-52.82	1	5	-1	72	358.237	3	↓ MOL2 SDF SMILES Flexibase

49527520

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(o-tolyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(o-tolyl)ethyl]c…

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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)	1.05	7.35	-54.92	1	5	-1	72	293.368	3	↓ MOL2 SDF SMILES Flexibase

49527521

Analogs

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Popular Name: (4S)-3-[[(1S)-1-(o-tolyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(o-tolyl)ethyl]c…

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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)	1.05	7.45	-55.34	1	5	-1	72	293.368	3	↓ MOL2 SDF SMILES Flexibase

49527522

Analogs

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Popular Name: (4R)-3-[[(1R)-1-(o-tolyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(o-tolyl)ethyl]c…

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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)	1.05	7.85	-54.4	1	5	-1	72	293.368	3	↓ MOL2 SDF SMILES Flexibase

49527523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1S)-1-(o-tolyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(o-tolyl)ethyl]c…

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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)	1.05	7.95	-54.07	1	5	-1	72	293.368	3	↓ MOL2 SDF SMILES Flexibase

49532635

Analogs

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Popular Name: (4S)-3-[[(1S)-1-(2-fluorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-(2-fluorophenyl)…

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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)	0.77	6.96	-58.95	1	5	-1	72	297.331	3	↓ MOL2 SDF SMILES Flexibase

49532636

Analogs

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Popular Name: (4S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-(2-fluorophenyl)…

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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)	0.77	6.94	-58.03	1	5	-1	72	297.331	3	↓ MOL2 SDF SMILES Flexibase

49532637

Analogs

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Popular Name: (4R)-3-[[(1S)-1-(2-fluorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-(2-fluorophenyl)…

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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)	0.77	7.46	-57.31	1	5	-1	72	297.331	3	↓ MOL2 SDF SMILES Flexibase

49532638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-(2-fluorophenyl)…

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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)	0.77	7.44	-58.04	1	5	-1	72	297.331	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12590
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 = 12590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12590&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": "12590"        

    });
</script>

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