ZINC 12

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)	2.84	10.84	-12.12	1	4	0	36	369.531	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	10.64	-39.83	2	4	1	37	370.539	8	↓ MOL2 SDF SMILES Flexibase

66906470

Analogs

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Popular Name: (5R)-3-[[4-(diethylamino)-3-fluoro-phenyl]methyl]-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4- (5R)-3-[[4-(diethylamino)-3-fluo…

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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)	2.84	10.85	-12.46	1	4	0	36	369.531	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	10.64	-38.38	2	4	1	37	370.539	8	↓ MOL2 SDF SMILES Flexibase

65590517

Analogs

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Popular Name: (5R)-3-[(3-bromo-4-methoxy-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5R)-3-[(3-bromo-4-methoxy-pheny…

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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)	2.24	6.07	-11.95	1	4	0	42	329.219	3	↓ MOL2 SDF SMILES Flexibase

65590519

Analogs

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Popular Name: (5S)-3-[(3-bromo-4-methoxy-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5S)-3-[(3-bromo-4-methoxy-pheny…

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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)	2.24	6.07	-12.1	1	4	0	42	329.219	3	↓ MOL2 SDF SMILES Flexibase

65593954

Analogs

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Popular Name: (5R)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5R)-3-[[4-methoxy-2-(trifluorom…

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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)	2.33	6.57	-13.08	1	4	0	42	318.32	4	↓ MOL2 SDF SMILES Flexibase

65593956

Analogs

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Popular Name: (5S)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5S)-3-[[4-methoxy-2-(trifluorom…

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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)	2.33	6.57	-13.03	1	4	0	42	318.32	4	↓ MOL2 SDF SMILES Flexibase

49241041

Analogs

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Popular Name: (5R)-5-methyl-3-[(1S)-1-(3-nitrophenyl)ethyl]-2-thioxo-imidazolidin-4-one (5R)-5-methyl-3-[(1S)-1-(3-nitro…

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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	7.31	-14.05	1	6	0	78	279.321	3	↓ MOL2 SDF SMILES Flexibase

49241043

Analogs

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Popular Name: (5S)-5-methyl-3-[(1S)-1-(3-nitrophenyl)ethyl]-2-thioxo-imidazolidin-4-one (5S)-5-methyl-3-[(1S)-1-(3-nitro…

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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	7.31	-14.04	1	6	0	78	279.321	3	↓ MOL2 SDF SMILES Flexibase

49241045

Analogs

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Popular Name: (5R)-5-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]-2-thioxo-imidazolidin-4-one (5R)-5-methyl-3-[(1R)-1-(3-nitro…

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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	7.32	-14.11	1	6	0	78	279.321	3	↓ MOL2 SDF SMILES Flexibase

49241047

Analogs

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Popular Name: (5S)-5-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]-2-thioxo-imidazolidin-4-one (5S)-5-methyl-3-[(1R)-1-(3-nitro…

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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	7.32	-14.17	1	6	0	78	279.321	3	↓ MOL2 SDF SMILES Flexibase

49241071

Analogs

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Popular Name: (5R)-5-methyl-3-[(4-nitrophenyl)methyl]-2-thioxo-imidazolidin-4-one (5R)-5-methyl-3-[(4-nitrophenyl)…

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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)	1.40	6.81	-12.01	1	6	0	78	265.294	3	↓ MOL2 SDF SMILES Flexibase

49241073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-3-[(4-nitrophenyl)methyl]-2-thioxo-imidazolidin-4-one (5S)-5-methyl-3-[(4-nitrophenyl)…

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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)	1.40	6.81	-12.12	1	6	0	78	265.294	3	↓ MOL2 SDF SMILES Flexibase

49241086

Analogs

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Popular Name: (5R)-3-[(2-bromo-5-fluoro-phenyl)methyl]-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4-one (5R)-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)	2.80	8.59	-10.54	1	3	0	32	377.304	5	↓ MOL2 SDF SMILES Flexibase

49241088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[(2-bromo-5-fluoro-phenyl)methyl]-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4-one (5S)-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)	2.80	8.59	-10.34	1	3	0	32	377.304	5	↓ MOL2 SDF SMILES Flexibase

49241089

Analogs

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Popular Name: (5R)-3-[(2-bromo-5-fluoro-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5R)-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)	2.35	6.54	-9.57	1	3	0	32	317.183	2	↓ MOL2 SDF SMILES Flexibase

49241091

Analogs

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Popular Name: (5S)-3-[(2-bromo-5-fluoro-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5S)-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)	2.35	6.54	-9.39	1	3	0	32	317.183	2	↓ MOL2 SDF SMILES Flexibase

49241093

Analogs

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Popular Name: ethyl ethyl

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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)	1.99	7.67	-12.67	1	5	0	59	292.36	5	↓ MOL2 SDF SMILES Flexibase

49241095

Analogs

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Popular Name: ethyl ethyl

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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)	1.99	7.67	-12.75	1	5	0	59	292.36	5	↓ MOL2 SDF SMILES Flexibase

49336858

Analogs

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Popular Name: (5R)-3-[(4-bromo-2-chloro-phenyl)methyl]-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4-one (5R)-3-[(4-bromo-2-chloro-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)	3.31	9.09	-9.45	1	3	0	32	393.759	5	↓ MOL2 SDF SMILES Flexibase

49336861

Analogs

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Popular Name: (5S)-3-[(4-bromo-2-chloro-phenyl)methyl]-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4-one (5S)-3-[(4-bromo-2-chloro-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)	3.31	9.09	-8.99	1	3	0	32	393.759	5	↓ MOL2 SDF SMILES Flexibase

49336864

Analogs

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Popular Name: (5R)-3-[(4-bromo-2-chloro-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5R)-3-[(4-bromo-2-chloro-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)	2.86	7.04	-8.17	1	3	0	32	333.638	2	↓ MOL2 SDF SMILES Flexibase

49336867

Analogs

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Popular Name: (5S)-3-[(4-bromo-2-chloro-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5S)-3-[(4-bromo-2-chloro-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)	2.86	7.04	-8.03	1	3	0	32	333.638	2	↓ MOL2 SDF SMILES Flexibase

49336880

Analogs

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Popular Name: N-[2-[[(4R)-4-methyl-5-oxo-2-thioxo-imidazolidin-1-yl]methyl]phenyl]methanesulfonamide N-[2-[[(4R)-4-methyl-5-oxo-2-thi…

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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)	0.63	3.27	-17.15	2	6	0	79	313.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	3.2	-45.28	1	6	-1	81	312.396	4	↓ MOL2 SDF SMILES Flexibase

49336882

Analogs

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Popular Name: N-[2-[[(4S)-4-methyl-5-oxo-2-thioxo-imidazolidin-1-yl]methyl]phenyl]methanesulfonamide N-[2-[[(4S)-4-methyl-5-oxo-2-thi…

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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)	0.63	3.27	-17.19	2	6	0	79	313.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	3.2	-44.58	1	6	-1	81	312.396	4	↓ MOL2 SDF SMILES Flexibase

49336885

Analogs

46837695
46837697

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Popular Name: N-ethyl-3-[[(4S)-4-methyl-5-oxo-2-thioxo-imidazolidin-1-yl]methyl]benzamide N-ethyl-3-[[(4S)-4-methyl-5-oxo-…

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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)	0.99	5.22	-18.9	2	5	0	61	291.376	4	↓ MOL2 SDF SMILES Flexibase

49336888

Analogs

46837695
46837697

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Popular Name: N-ethyl-3-[[(4R)-4-methyl-5-oxo-2-thioxo-imidazolidin-1-yl]methyl]benzamide N-ethyl-3-[[(4R)-4-methyl-5-oxo-…

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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)	0.99	5.22	-19.05	2	5	0	61	291.376	4	↓ MOL2 SDF SMILES Flexibase

49336907

Analogs

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Popular Name: (5S)-5-methyl-3-[(3-propoxyphenyl)methyl]-2-thioxo-imidazolidin-4-one (5S)-5-methyl-3-[(3-propoxypheny…

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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)	2.36	7.12	-11.89	1	4	0	42	278.377	5	↓ MOL2 SDF SMILES Flexibase

49336910

Analogs

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Popular Name: (5R)-5-methyl-3-[(3-propoxyphenyl)methyl]-2-thioxo-imidazolidin-4-one (5R)-5-methyl-3-[(3-propoxypheny…

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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)	2.36	7.12	-12	1	4	0	42	278.377	5	↓ MOL2 SDF SMILES Flexibase

49336933

Analogs

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Popular Name: (5R)-3-[(2-bromo-5-methoxy-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5R)-3-[(2-bromo-5-methoxy-pheny…

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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)	2.24	5.58	-10.72	1	4	0	42	329.219	3	↓ MOL2 SDF SMILES Flexibase

49336936

Analogs

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Popular Name: (5S)-3-[(2-bromo-5-methoxy-phenyl)methyl]-5-methyl-2-thioxo-imidazolidin-4-one (5S)-3-[(2-bromo-5-methoxy-pheny…

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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)	2.24	5.58	-10.5	1	4	0	42	329.219	3	↓ MOL2 SDF SMILES Flexibase

49395516

Analogs

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Popular Name: (5R)-5-methyl-3-[(3-nitrophenyl)methyl]-2-thioxo-imidazolidin-4-one (5R)-5-methyl-3-[(3-nitrophenyl)…

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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)	1.38	6.81	-15.58	1	6	0	78	265.294	3	↓ MOL2 SDF SMILES Flexibase

49395518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-3-[(3-nitrophenyl)methyl]-2-thioxo-imidazolidin-4-one (5S)-5-methyl-3-[(3-nitrophenyl)…

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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)	1.38	6.81	-15.7	1	6	0	78	265.294	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13346
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 = 13346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13346&filter.purchasability=annotated

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<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": "13346"        

    });
</script>

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