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ZINC Item

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35500608

Analogs

35500609

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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)	3.38	6.65	-64.98	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	4.01	-87.91	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	3.07	-48.36	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase

35500609

Analogs

35500608

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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)	3.38	6.81	-58.46	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	4.18	-76.52	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	3.11	-47.16	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase

35500610

Analogs

35500611

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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)	3.15	6.79	-60.29	3	4	1	63	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	4.16	-83.81	2	4	0	66	282.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	3.23	-47.01	1	4	-1	61	281.335	4	↓ MOL2 SDF SMILES Flexibase

35500611

Analogs

53138149
53138152
35500610

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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)	3.15	6.96	-53.91	3	4	1	63	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	4.34	-72.82	2	4	0	66	282.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	3.21	-47.65	1	4	-1	61	281.335	4	↓ MOL2 SDF SMILES Flexibase

35500678

Analogs

35500679
53142542
53142546

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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)	3.10	6.58	-61.42	3	4	1	63	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	3.94	-84.53	2	4	0	66	282.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	2.88	-47.07	1	4	-1	61	281.335	4	↓ MOL2 SDF SMILES Flexibase

35500679

Analogs

53142542
53142546
35500678

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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)	3.10	6.74	-53.94	3	4	1	63	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	4.12	-72.19	2	4	0	66	282.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	3	-47.39	1	4	-1	61	281.335	4	↓ MOL2 SDF SMILES Flexibase

35500680

Analogs

35500681

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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)	3.33	6.53	-56.05	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	3.9	-76.17	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	3.11	-47.17	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase

35500681

Analogs

35500680

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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)	3.33	6.69	-54.83	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	4.07	-74.57	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	2.91	-48.83	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase

35500682

Analogs

35500683

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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	6.2	-63.64	3	4	1	63	287.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	3.56	-85.04	2	4	0	66	286.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	2.62	-49.81	1	4	-1	61	285.298	4	↓ MOL2 SDF SMILES Flexibase

35500683

Analogs

35500682

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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	6.36	-59.67	3	4	1	63	287.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	3.73	-78.37	2	4	0	66	286.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	2.64	-48.82	1	4	-1	61	285.298	4	↓ MOL2 SDF SMILES Flexibase

35500720

Analogs

35500721

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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	6.19	-66.46	3	4	1	63	287.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	3.56	-89.78	2	4	0	66	286.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	2.62	-48.9	1	4	-1	61	285.298	4	↓ MOL2 SDF SMILES Flexibase

35500721

Analogs

35500720

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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	6.36	-59.64	3	4	1	63	287.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	3.73	-77.59	2	4	0	66	286.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	2.65	-47.78	1	4	-1	61	285.298	4	↓ MOL2 SDF SMILES Flexibase

35500730

Analogs

35500731

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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)	3.51	6.75	-65.11	3	4	1	63	348.22	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	4.12	-87.92	2	4	0	66	347.212	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	3.18	-48.34	1	4	-1	61	346.204	4	↓ MOL2 SDF SMILES Flexibase

35500731

Analogs

35500730

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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)	3.51	6.91	-58.61	3	4	1	63	348.22	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	4.29	-76.58	2	4	0	66	347.212	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	3.21	-47.13	1	4	-1	61	346.204	4	↓ MOL2 SDF SMILES Flexibase

35500744

Analogs

35500745

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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)	2.81	6.21	-56.8	3	4	1	63	287.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	3.58	-76.85	2	4	0	66	286.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	2.71	-50.98	1	4	-1	61	285.298	4	↓ MOL2 SDF SMILES Flexibase

35500745

Analogs

35500744

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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)	2.81	6.32	-55.78	3	4	1	63	287.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	3.69	-75.79	2	4	0	66	286.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	2.52	-49.87	1	4	-1	61	285.298	4	↓ MOL2 SDF SMILES Flexibase

35500782

Analogs

35500783

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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)	2.70	6.13	-60.4	3	4	1	63	269.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	3.49	-83.86	2	4	0	66	268.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	2.55	-48.45	1	4	-1	61	267.308	4	↓ MOL2 SDF SMILES Flexibase

35500783

Analogs

35500782

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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)	2.70	6.29	-53.9	3	4	1	63	269.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	3.66	-72.87	2	4	0	66	268.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	2.58	-47.25	1	4	-1	61	267.308	4	↓ MOL2 SDF SMILES Flexibase

52944453

Analogs

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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)	1.10	5.09	-65.43	4	4	1	74	289.742	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	2.12	-49.63	2	4	-1	75	287.726	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.75	-11.05	3	4	0	72	288.734	3	↓ MOL2 SDF SMILES Flexibase

52944454

Analogs

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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)	1.10	5.09	-61.61	4	4	1	74	289.742	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.78	-10.45	3	4	0	72	288.734	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	2.16	-47.46	2	4	-1	75	287.726	3	↓ MOL2 SDF SMILES Flexibase

52944519

Analogs

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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)	3.35	6.64	-62.52	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	3.06	-49.15	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	4	-83.99	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase

52944520

Analogs

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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)	3.35	6.8	-58.47	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	3.1	-48.08	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	4.17	-77.22	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase

52944623

Analogs

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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)	1.17	7.54	-66.53	3	4	1	63	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	7.2	-12.1	2	4	0	61	302.761	3	↓ MOL2 SDF SMILES Flexibase

52944624

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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)	1.17	7.55	-62.63	3	4	1	63	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	7.24	-11.37	2	4	0	61	302.761	3	↓ MOL2 SDF SMILES Flexibase

52945457

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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	4.63	-12.98	2	4	0	66	289.718	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	2	-50.18	1	4	-1	69	288.71	3	↓ MOL2 SDF SMILES Flexibase

52945458

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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	4.6	-12.32	2	4	0	66	289.718	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	1.98	-49.06	1	4	-1	69	288.71	3	↓ MOL2 SDF SMILES Flexibase

52945505

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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)	2.87	7.06	-14.2	1	4	0	55	303.745	3	↓ MOL2 SDF SMILES Flexibase

52945506

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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)	2.87	7.08	-13.17	1	4	0	55	303.745	3	↓ MOL2 SDF SMILES Flexibase

52945521

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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)	4.17	8.07	-10.03	1	3	0	46	308.164	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	5.44	-46.01	0	3	-1	49	307.156	3	↓ MOL2 SDF SMILES Flexibase

52945522

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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)	4.17	8.08	-10.43	1	3	0	46	308.164	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	5.45	-45.96	0	3	-1	49	307.156	3	↓ MOL2 SDF SMILES Flexibase

52945537

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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)	4.30	8.13	-9.84	1	3	0	46	352.615	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	5.5	-45.78	0	3	-1	49	351.607	3	↓ MOL2 SDF SMILES Flexibase

52945538

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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)	4.30	8.13	-10.19	1	3	0	46	352.615	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	5.5	-45.78	0	3	-1	49	351.607	3	↓ MOL2 SDF SMILES Flexibase

52945543

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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)	4.24	10.52	-10.97	0	3	0	35	322.191	3	↓ MOL2 SDF SMILES Flexibase

52945544

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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)	4.24	10.53	-11.24	0	3	0	35	322.191	3	↓ MOL2 SDF SMILES Flexibase

52945545

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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)	4.37	10.58	-10.74	0	3	0	35	366.642	3	↓ MOL2 SDF SMILES Flexibase

52945546

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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)	4.37	10.58	-11.01	0	3	0	35	366.642	3	↓ MOL2 SDF SMILES Flexibase

37308642

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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)	0.45	4.33	-52.84	4	5	1	83	285.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	1.41	-48.19	2	5	-1	84	283.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	1.7	-72.27	3	5	0	86	284.315	4	↓ MOL2 SDF SMILES Flexibase

37308643

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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)	0.45	3.91	-59.38	4	5	1	83	285.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	0.94	-50.77	2	5	-1	84	283.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	1.29	-79.42	3	5	0	86	284.315	4	↓ MOL2 SDF SMILES Flexibase

37308648

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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	5.12	-52.89	4	4	1	74	307.732	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.19	-48.22	2	4	-1	75	305.716	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	2.49	-73	3	4	0	77	306.724	3	↓ MOL2 SDF SMILES Flexibase

37308649

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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	5.18	-51.28	4	4	1	74	307.732	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.23	-49.41	2	4	-1	75	305.716	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	2.56	-71.31	3	4	0	77	306.724	3	↓ MOL2 SDF SMILES Flexibase

37308674

Analogs

53138149
53138152

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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)	1.42	5.13	-58.32	4	4	1	74	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.5	-76.75	3	4	0	77	282.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.46	-47.13	2	4	-1	75	281.335	3	↓ MOL2 SDF SMILES Flexibase

37308675

Analogs

53138149
53138152
53142542
53142546

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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)	1.42	5.16	-57.93	4	4	1	74	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.53	-76.3	3	4	0	77	282.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.19	-47.74	2	4	-1	75	281.335	3	↓ MOL2 SDF SMILES Flexibase

37308676

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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)	1.08	5.22	-50.48	4	4	1	74	289.742	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	2.36	-46.93	2	4	-1	75	287.726	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	2.59	-69.33	3	4	0	77	288.734	3	↓ MOL2 SDF SMILES Flexibase

37308677

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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)	1.08	4.96	-61.33	4	4	1	74	289.742	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	2	-50.55	2	4	-1	75	287.726	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	2.34	-81.35	3	4	0	77	288.734	3	↓ MOL2 SDF SMILES Flexibase

37308678

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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)	0.59	4.65	-66.59	4	4	1	74	273.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	1.71	-49.36	2	4	-1	75	271.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	2.02	-85.73	3	4	0	77	272.279	3	↓ MOL2 SDF SMILES Flexibase

37308679

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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)	0.59	4.64	-62.6	4	4	1	74	273.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	1.68	-48.42	2	4	-1	75	271.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	2.02	-80.99	3	4	0	77	272.279	3	↓ MOL2 SDF SMILES Flexibase

37308684

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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)	0.48	3.88	-63.16	4	5	1	83	285.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	0.91	-51.05	2	5	-1	84	283.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	1.25	-82.84	3	5	0	86	284.315	4	↓ MOL2 SDF SMILES Flexibase

37308685

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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)	0.48	3.87	-59.85	4	5	1	83	285.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	0.95	-49	2	5	-1	84	283.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	1.25	-78.81	3	5	0	86	284.315	4	↓ MOL2 SDF SMILES Flexibase

37308702

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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)	0.61	4.65	-66.52	4	4	1	74	273.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	1.71	-48.33	2	4	-1	75	271.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.02	-84.96	3	4	0	77	272.279	3	↓ MOL2 SDF SMILES Flexibase

37308703

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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)	0.61	4.64	-66.53	4	4	1	74	273.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	1.68	-49.14	2	4	-1	75	271.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.02	-84.95	3	4	0	77	272.279	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18181
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 = 18181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18181&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": "18181"        

    });
</script>

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