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)	1.00	-1.25	-37.73	2	6	-1	98	230.203	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	-0.43	-13.78	3	6	0	95	231.211	2	↓ MOL2 SDF SMILES Flexibase

22699457

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25418609

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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)	1.70	2.22	-37.51	1	5	-1	78	260.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	3.04	-12.35	2	5	0	75	261.306	3	↓ MOL2 SDF SMILES Flexibase

22703667

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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)	0.21	1.12	-40.67	1	7	-1	98	285.283	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	1.94	-17.89	2	7	0	95	286.291	3	↓ MOL2 SDF SMILES Flexibase

36971035

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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)	1.18	-1.24	-93.18	2	8	-2	138	273.204	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	0.63	-60.96	3	8	-1	135	274.212	3	↓ MOL2 SDF SMILES Flexibase

36971078

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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)	1.18	0.71	-90.31	1	7	-2	118	257.205	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	2.55	-52.99	2	7	-1	115	258.213	3	↓ MOL2 SDF SMILES Flexibase

36972901

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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)	1.97	1.59	-97.62	1	7	-2	118	291.65	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.44	-42.35	2	7	-1	115	292.658	3	↓ MOL2 SDF SMILES Flexibase

36978822

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5251608

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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)	1.74	1.72	-104.12	1	7	-2	118	271.232	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.56	-47.51	2	7	-1	115	272.24	3	↓ MOL2 SDF SMILES Flexibase

538814

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8134380

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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)	1.70	0.39	-41.28	1	6	-1	87	258.257	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	-2.47	-14.75	2	6	0	84	259.265	4	↓ MOL2 SDF SMILES Flexibase

539103

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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	1.57	-40.64	1	5	-1	78	262.676	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	-2.1	-14.38	2	5	0	75	263.684	2	↓ MOL2 SDF SMILES Flexibase

539692

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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)	2.30	1.45	-38.83	1	5	-1	78	262.676	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	-2.09	-12.96	2	5	0	75	263.684	2	↓ MOL2 SDF SMILES Flexibase

539859

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36882028

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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)	1.72	0.84	-41.03	1	5	-1	78	228.231	2	↓ MOL2 SDF SMILES Flexibase

541363

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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)	1.31	-1.13	-45.59	1	7	-1	96	274.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	-2.36	-17.43	2	7	0	93	275.264	4	↓ MOL2 SDF SMILES Flexibase

541381

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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)	1.93	0.1	-42.51	1	6	-1	87	278.675	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	-2.51	-15.12	2	6	0	84	279.683	3	↓ MOL2 SDF SMILES Flexibase

541484

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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)	1.70	0.26	-43.62	1	6	-1	87	258.257	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	-2.04	-15.57	2	6	0	84	259.265	3	↓ MOL2 SDF SMILES Flexibase

541529

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36882028

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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)	2.10	1.73	-41.04	1	5	-1	78	242.258	2	↓ MOL2 SDF SMILES Flexibase

541684

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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)	1.95	0.67	-38.81	1	5	-1	78	248.649	2	↓ MOL2 SDF SMILES Flexibase

542782

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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)	2.10	1.69	-41.31	1	5	-1	78	242.258	2	↓ MOL2 SDF SMILES Flexibase

542817

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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)	1.82	1.74	-40.59	1	7	-1	104	286.267	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	-1.39	-15.56	2	7	0	101	287.275	5	↓ MOL2 SDF SMILES Flexibase

62657408

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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)	3.15	5.19	-7.19	1	4	0	55	319.645	3	↓ MOL2 SDF SMILES Flexibase

62667456

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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)	1.96	3.55	-9.46	3	5	0	81	300.215	3	↓ MOL2 SDF SMILES Flexibase

62824069

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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)	2.37	2.15	-97.79	1	7	-2	118	383.101	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	3.99	-43.05	2	7	-1	115	384.109	3	↓ MOL2 SDF SMILES Flexibase

62825117

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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)	2.84	2.42	-97.72	1	7	-2	118	414.997	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.26	-41.43	2	7	-1	115	416.005	3	↓ MOL2 SDF SMILES Flexibase

62825734

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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)	1.18	2.61	-108.52	1	7	-2	118	285.259	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.46	-49.88	2	7	-1	115	286.267	3	↓ MOL2 SDF SMILES Flexibase

62826435

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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)	2.08	1.91	-104.19	1	7	-2	118	336.101	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	3.75	-47.26	2	7	-1	115	337.109	3	↓ MOL2 SDF SMILES Flexibase

62997536

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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)	1.83	4.77	-58.58	4	6	0	85	286.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.7	-10.17	3	6	0	84	285.351	5	↓ MOL2 SDF SMILES Flexibase

63008972

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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)	1.27	0.84	-86.07	1	7	-2	118	275.195	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	2.69	-47.7	2	7	-1	115	276.203	3	↓ MOL2 SDF SMILES Flexibase

65536482

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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)	2.30	6.74	-10.08	1	6	0	61	319.796	4	↓ MOL2 SDF SMILES Flexibase

49345852

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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)	0.47	-2.15	-43.25	3	7	-1	121	271.256	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	-0.3	-13.8	4	7	0	118	272.264	3	↓ MOL2 SDF SMILES Flexibase

41663928

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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)	3.50	6.85	-6.53	1	4	0	55	289.766	4	↓ MOL2 SDF SMILES Flexibase

41663934

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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)	3.50	6.85	-6.58	1	4	0	55	289.766	4	↓ MOL2 SDF SMILES Flexibase

49510651

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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)	0.36	1.08	-48.89	1	7	-1	98	299.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	2.9	-15.61	2	7	0	95	300.318	4	↓ MOL2 SDF SMILES Flexibase

49523926

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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)	1.48	0.44	-47.23	2	7	-1	107	353.28	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	2.28	-14.41	3	7	0	104	354.288	6	↓ MOL2 SDF SMILES Flexibase

49531580

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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)	2.60	4.1	-8.31	1	5	0	64	277.711	3	↓ MOL2 SDF SMILES Flexibase

49546673

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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)	1.68	2.46	-8.21	2	5	0	75	277.711	3	↓ MOL2 SDF SMILES Flexibase

49546675

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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)	1.68	2.52	-8.17	2	5	0	75	277.711	3	↓ MOL2 SDF SMILES Flexibase

49550028

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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)	0.79	-1.42	-40.88	2	6	-1	98	258.257	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	0.43	-10.16	3	6	0	95	259.265	3	↓ MOL2 SDF SMILES Flexibase

49550030

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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)	0.79	-1.38	-41.03	2	6	-1	98	258.257	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	0.47	-10.14	3	6	0	95	259.265	3	↓ MOL2 SDF SMILES Flexibase

49568968

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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)	2.96	4.09	-8.07	1	5	0	64	342.58	3	↓ MOL2 SDF SMILES Flexibase

49568974

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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)	2.32	3.56	-7.14	1	5	0	64	281.674	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 11943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11943&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": "11943"        

    });
</script>

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