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ZINC Item

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52881347

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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)	0.97	3.24	-8.22	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.55	-53.13	4	4	1	70	256.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	4	-107.19	5	4	2	71	257.337	4	↓ MOL2 SDF SMILES Flexibase

52881348

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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)	0.97	3.31	-9.03	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.55	-53.16	4	4	1	70	256.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	4	-107.14	5	4	2	71	257.337	4	↓ MOL2 SDF SMILES Flexibase

52881557

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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)	1.53	4.08	-8.39	3	4	0	68	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.39	-55.1	4	4	1	70	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	4.85	-110.03	5	4	2	71	271.364	4	↓ MOL2 SDF SMILES Flexibase

52881558

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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)	1.53	4.07	-8.56	3	4	0	68	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.39	-56.65	4	4	1	70	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	4.85	-109.63	5	4	2	71	271.364	4	↓ MOL2 SDF SMILES Flexibase

52881559

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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)	1.53	4.15	-9.72	3	4	0	68	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.39	-56.65	4	4	1	70	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	4.85	-109.66	5	4	2	71	271.364	4	↓ MOL2 SDF SMILES Flexibase

52881560

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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)	1.53	4.14	-9.52	3	4	0	68	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.39	-54.94	4	4	1	70	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	4.85	-109.94	5	4	2	71	271.364	4	↓ MOL2 SDF SMILES Flexibase

52881629

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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)	1.21	5.58	-9.54	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.32	-46.15	3	4	1	61	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.78	-95.36	4	4	2	62	271.364	4	↓ MOL2 SDF SMILES Flexibase

52881630

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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)	1.21	5.27	-9.67	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.48	-53.79	3	4	1	61	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.95	-92.7	4	4	2	62	271.364	4	↓ MOL2 SDF SMILES Flexibase

52882291

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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)	1.59	6.35	-8.98	2	4	0	59	283.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.59	-49.83	3	4	1	61	284.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	7.04	-88.93	4	4	2	62	285.391	5	↓ MOL2 SDF SMILES Flexibase

52882292

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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)	1.59	6.19	-9.93	2	4	0	59	283.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.46	-50.58	3	4	1	61	284.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	6.92	-93.76	4	4	2	62	285.391	5	↓ MOL2 SDF SMILES Flexibase

52882309

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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)	1.77	5.81	-9.42	2	4	0	59	283.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.95	-52.26	3	4	1	61	284.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.4	-89.79	4	4	2	62	285.391	4	↓ MOL2 SDF SMILES Flexibase

52882310

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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)	1.77	5.37	-10.38	2	4	0	59	283.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.6	-50.36	3	4	1	61	284.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.06	-101.64	4	4	2	62	285.391	4	↓ MOL2 SDF SMILES Flexibase

52882311

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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)	1.77	5.41	-8.41	2	4	0	59	283.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.58	-48.51	3	4	1	61	284.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.04	-101.43	4	4	2	62	285.391	4	↓ MOL2 SDF SMILES Flexibase

52882312

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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)	1.77	5.23	-8.64	2	4	0	59	283.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.41	-51.53	3	4	1	61	284.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	5.86	-91.68	4	4	2	62	285.391	4	↓ MOL2 SDF SMILES Flexibase

52922466

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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)	0.94	4.24	-11.2	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.69	-44.11	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

52922468

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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)	0.94	4.23	-11.14	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.68	-44.01	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

52922536

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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	5.52	-11.88	2	4	0	59	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	5.98	-39.45	3	4	1	60	256.329	4	↓ MOL2 SDF SMILES Flexibase

52923224

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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	6.44	-11.33	2	4	0	59	269.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	6.89	-39.3	3	4	1	60	270.356	5	↓ MOL2 SDF SMILES Flexibase

52923237

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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	6.47	-11.29	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	6.93	-41.65	3	4	1	60	270.356	4	↓ MOL2 SDF SMILES Flexibase

52923238

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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)	1.19	5.72	-12.23	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	6.17	-41.76	3	4	1	60	270.356	4	↓ MOL2 SDF SMILES Flexibase

52930164

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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)	3.84	8.91	-11.02	1	4	0	51	326.44	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	9.36	-44.4	2	4	1	52	327.448	10	↓ MOL2 SDF SMILES Flexibase

57984952

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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)	2.47	7.06	-12.37	1	5	0	60	393.281	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.51	-45.74	2	5	1	62	394.289	8	↓ MOL2 SDF SMILES Flexibase

61403416

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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)	1.54	7.63	-38.51	2	5	1	56	300.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	7.27	-11.19	1	5	0	54	299.374	6	↓ MOL2 SDF SMILES Flexibase

61406128

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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)	1.49	4.15	-11.57	1	5	0	60	286.331	6	↓ MOL2 SDF SMILES Flexibase

16579860

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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)	1.45	5.57	-10.76	1	3	0	42	244.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	5.85	-42.66	2	3	1	43	245.277	4	↓ MOL2 SDF SMILES Flexibase

55115901

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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)	3.38	5.44	-9.75	1	4	0	51	318.804	5	↓ MOL2 SDF SMILES Flexibase

69738782

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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)	2.42	8.6	-10.78	1	3	0	42	334.341	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	9.06	-46.56	2	3	1	43	335.349	7	↓ MOL2 SDF SMILES Flexibase

69738783

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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)	2.42	8.52	-11.35	1	3	0	42	334.341	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.98	-47.29	2	3	1	43	335.349	7	↓ MOL2 SDF SMILES Flexibase

66074354

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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)	3.60	8.69	-10.08	1	3	0	42	296.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.15	-43.02	2	3	1	43	297.422	5	↓ MOL2 SDF SMILES Flexibase

66074355

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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)	3.60	8.68	-10.09	1	3	0	42	296.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.14	-42.99	2	3	1	43	297.422	5	↓ MOL2 SDF SMILES Flexibase

41507872

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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	6.97	-9.94	1	3	0	42	288.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	7.42	-43.73	2	3	1	43	289.786	4	↓ MOL2 SDF SMILES Flexibase

49287628

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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)	2.42	6.13	-7.73	1	3	0	42	296.704	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	6.59	-40.76	2	3	1	43	297.712	4	↓ MOL2 SDF SMILES Flexibase

41791135

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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)	3.03	6.7	-10.2	1	4	0	51	312.413	7	↓ MOL2 SDF SMILES Flexibase

37822690

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36775585

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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)	1.03	6.45	-11.12	2	4	0	59	269.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	6.9	-38.75	3	4	1	60	270.356	5	↓ MOL2 SDF SMILES Flexibase

37822694

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36776807
36776809

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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)	-0.74	5.26	-10.13	2	4	0	59	269.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	5.58	-45.27	3	4	1	61	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	6.04	-94.1	4	4	2	62	271.364	5	↓ MOL2 SDF SMILES Flexibase

37822695

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36776807
36776809

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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)	-0.74	5.28	-9.53	2	4	0	59	269.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	5.61	-46.15	3	4	1	61	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	6.07	-88.15	4	4	2	62	271.364	5	↓ MOL2 SDF SMILES Flexibase

37823901

Analogs

35692839
35692841
36775585

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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)	1.21	6.48	-11.15	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	6.94	-41.15	3	4	1	60	270.356	4	↓ MOL2 SDF SMILES Flexibase

37823902

Analogs

35692839
35692841
36775585

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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)	1.21	5.73	-12.09	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	6.18	-41.48	3	4	1	60	270.356	4	↓ MOL2 SDF SMILES Flexibase

37823911

Analogs

35693605
35693607
35693609

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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)	-0.55	5.31	-9.84	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	5.65	-47.66	3	4	1	61	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.55	6.11	-96.54	4	4	2	62	271.364	4	↓ MOL2 SDF SMILES Flexibase

37823912

Analogs

35693605
35693607
35693609

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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)	-0.55	4.58	-11.12	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	4.91	-48.3	3	4	1	61	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.55	5.37	-90.86	4	4	2	62	271.364	4	↓ MOL2 SDF SMILES Flexibase

37823913

Analogs

35693605
35693607
35693609

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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)	-0.55	4.65	-10.43	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	5	-48.35	3	4	1	61	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.55	5.46	-91.09	4	4	2	62	271.364	4	↓ MOL2 SDF SMILES Flexibase

37823914

Analogs

35693605
35693607
35693609

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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)	-0.55	4.59	-10.08	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	4.94	-46.56	3	4	1	61	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.55	5.4	-95	4	4	2	62	271.364	4	↓ MOL2 SDF SMILES Flexibase

37833776

Analogs

36776562
36776563

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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)	2.34	8.99	-10.79	0	3	0	33	288.778	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	9.44	-37.58	1	3	1	34	289.786	5	↓ MOL2 SDF SMILES Flexibase

37833777

Analogs

36776562
36776563

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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)	2.34	8.88	-10.52	0	3	0	33	288.778	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	9.34	-38.71	1	3	1	34	289.786	5	↓ MOL2 SDF SMILES Flexibase

37834010

Analogs

35689975
35689977
35689979
35689981
36776562

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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)	2.52	8.98	-10.21	0	3	0	33	288.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	9.44	-39.69	1	3	1	34	289.786	4	↓ MOL2 SDF SMILES Flexibase

37834011

Analogs

35689975
35689977
35689979
35689981
36776562

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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)	2.52	8.24	-10.84	0	3	0	33	288.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.7	-42.06	1	3	1	34	289.786	4	↓ MOL2 SDF SMILES Flexibase

37834012

Analogs

35689975
35689977
35689979
35689981
36776562

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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)	2.52	8.25	-10.79	0	3	0	33	288.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.7	-42.45	1	3	1	34	289.786	4	↓ MOL2 SDF SMILES Flexibase

37834013

Analogs

35689975
35689977
35689979
35689981
36776562

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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)	2.52	8.24	-11.57	0	3	0	33	288.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.7	-40.4	1	3	1	34	289.786	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24191
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 = 24191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24191&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": "24191"        

    });
</script>

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