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)	2.98	6.55	-10.28	1	2	0	24	206.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	6.99	-26.89	2	2	1	26	207.322	3	↓ MOL2 SDF SMILES Flexibase

13675403

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Popular Name: S-ethyl S-ethyl

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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)	4.10	10.25	-7.68	0	3	0	33	308.472	4	↓ MOL2 SDF SMILES Flexibase

62657428

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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	6.06	-8.51	1	2	0	24	264.247	2	↓ MOL2 SDF SMILES Flexibase

62657430

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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)	3.94	7.22	-7.83	1	2	0	24	292.301	3	↓ MOL2 SDF SMILES Flexibase

62657435

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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)	3.94	7.22	-7.87	1	2	0	24	292.301	3	↓ MOL2 SDF SMILES Flexibase

62657437

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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)	3.89	7.05	-7.59	1	2	0	24	292.301	2	↓ MOL2 SDF SMILES Flexibase

62657440

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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)	3.44	6.73	-7.88	1	2	0	24	278.274	2	↓ MOL2 SDF SMILES Flexibase

62657445

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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)	3.44	6.74	-7.81	1	2	0	24	278.274	2	↓ MOL2 SDF SMILES Flexibase

62657447

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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)	3.41	6.39	-8.05	1	2	0	24	278.274	2	↓ MOL2 SDF SMILES Flexibase

62657454

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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)	3.41	6.36	-8.12	1	2	0	24	278.274	2	↓ MOL2 SDF SMILES Flexibase

62657458

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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)	4.89	8.72	-7.34	1	2	0	24	320.355	4	↓ MOL2 SDF SMILES Flexibase

62657464

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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)	4.72	8.51	-7.57	1	2	0	24	320.355	4	↓ MOL2 SDF SMILES Flexibase

62657467

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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)	4.72	8.51	-7.65	1	2	0	24	320.355	4	↓ MOL2 SDF SMILES Flexibase

37287525

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Popular Name: LS-151898 LS-151898

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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)	3.40	7.26	-7.56	1	2	0	24	220.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.23	-27.65	2	2	1	26	221.349	4	↓ MOL2 SDF SMILES Flexibase

37290889

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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	4.4	-9	1	3	0	34	226.276	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4.38	-33.67	2	3	1	35	227.284	3	↓ MOL2 SDF SMILES Flexibase

49510514

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	4.76	-9.77	1	3	0	34	222.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	4.74	-29.17	2	3	1	35	223.321	4	↓ MOL2 SDF SMILES Flexibase

49510518

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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)	2.89	5.86	-8.81	1	3	0	34	250.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.27	-27.16	2	3	1	35	251.375	5	↓ MOL2 SDF SMILES Flexibase

49510520

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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)	2.89	5.86	-8.45	1	3	0	34	250.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.27	-27.1	2	3	1	35	251.375	5	↓ MOL2 SDF SMILES Flexibase

49510522

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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)	2.83	5.71	-8.72	1	3	0	34	250.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.11	-26.11	2	3	1	35	251.375	4	↓ MOL2 SDF SMILES Flexibase

49510526

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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)	2.39	5.49	-8.62	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	5.47	-28.21	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510527

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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)	2.39	5.49	-8.61	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	5.46	-28.47	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510528

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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	5.04	-9.1	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	5.48	-27.75	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510530

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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	5.03	-8.69	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	5.48	-27.37	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510532

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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)	3.66	7.15	-8.54	1	3	0	34	278.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	7.58	-27.78	2	3	1	35	279.429	6	↓ MOL2 SDF SMILES Flexibase

49510534

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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)	3.66	7.16	-8.18	1	3	0	34	278.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	7.55	-27.78	2	3	1	35	279.429	6	↓ MOL2 SDF SMILES Flexibase

49510536

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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)	2.00	4.95	-8.23	1	3	0	34	222.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.89	-30.78	2	3	1	35	223.321	4	↓ MOL2 SDF SMILES Flexibase

49510540

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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	6.18	-7.66	1	3	0	34	250.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	6.35	-28.58	2	3	1	35	251.375	5	↓ MOL2 SDF SMILES Flexibase

49510542

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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	6.19	-7.64	1	3	0	34	250.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	6.35	-28.26	2	3	1	35	251.375	5	↓ MOL2 SDF SMILES Flexibase

49510544

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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)	2.81	6.02	-7.5	1	3	0	34	250.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.19	-27.09	2	3	1	35	251.375	4	↓ MOL2 SDF SMILES Flexibase

49510550

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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	5.65	-7.58	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.53	-29.75	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510552

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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	5.65	-7.48	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.54	-29.94	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510554

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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	5.36	-7.94	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	5.56	-28.97	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510556

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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	5.33	-7.82	1	3	0	34	236.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	5.56	-28.5	2	3	1	35	237.348	4	↓ MOL2 SDF SMILES Flexibase

49510558

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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)	3.64	7.47	-7.41	1	3	0	34	278.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.69	-29.28	2	3	1	35	279.429	6	↓ MOL2 SDF SMILES Flexibase

49510560

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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)	3.64	7.48	-7.36	1	3	0	34	278.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.63	-28.89	2	3	1	35	279.429	6	↓ MOL2 SDF SMILES Flexibase

49559214

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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)	4.99	9.8	-6.53	1	2	0	24	276.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	9.94	-26.45	2	2	1	26	277.457	6	↓ MOL2 SDF SMILES Flexibase

49559215

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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)	4.99	9.82	-6.35	1	2	0	24	276.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	10.04	-26.68	2	2	1	26	277.457	6	↓ MOL2 SDF SMILES Flexibase

49569570

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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)	4.14	7.62	-8.93	1	3	0	34	278.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	8.05	-27.52	2	3	1	35	279.429	6	↓ MOL2 SDF SMILES Flexibase

49569571

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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)	4.14	7.65	-8.5	1	3	0	34	278.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	8.07	-27.58	2	3	1	35	279.429	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 72546
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 = 72546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=72546&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": "72546"        

    });
</script>

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