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ZINC Item

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53344726

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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)	1.55	5.54	-92.58	3	4	2	37	253.39	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	3.27	-40.76	2	4	1	36	252.382	7	↓ MOL2 SDF SMILES Flexibase

53344769

Analogs

45690727
45690729
45690732
45690735

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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)	2.11	6.03	-90.72	3	4	2	37	267.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	3.76	-38.08	2	4	1	36	266.409	7	↓ MOL2 SDF SMILES Flexibase

53344770

Analogs

45690727
45690729
45690732
45690735

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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)	2.11	6.01	-90.83	3	4	2	37	267.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	3.76	-38.05	2	4	1	36	266.409	7	↓ MOL2 SDF SMILES Flexibase

53344814

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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)	1.61	5.28	-89.51	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3	-38.14	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

53344815

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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)	1.61	5.28	-89.53	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3	-38.15	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

53375109

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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)	1.60	3.06	-43.02	2	4	1	36	292.325	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	1.68	-5.85	1	4	0	32	291.317	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.31	-123.85	3	4	2	37	293.333	7	↓ MOL2 SDF SMILES Flexibase

53375260

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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)	2.16	3.54	-40.29	2	4	1	36	306.352	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.35	-5.24	1	4	0	32	305.344	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	5.81	-121.94	3	4	2	37	307.36	7	↓ MOL2 SDF SMILES Flexibase

53375264

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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)	2.16	3.54	-40.26	2	4	1	36	306.352	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.36	-5.68	1	4	0	32	305.344	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	5.8	-121.82	3	4	2	37	307.36	7	↓ MOL2 SDF SMILES Flexibase

53382736

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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)	1.35	5.31	-90.73	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.08	-40.71	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

53382821

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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)	1.91	5.79	-88.82	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.58	-37.94	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

53382823

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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)	1.91	5.79	-88.89	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.57	-37.95	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

53442410

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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)	1.86	5.53	-90.21	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.39	-40.41	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

53442574

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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	6.01	-88.39	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	3.88	-37.64	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

53442577

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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	-88.47	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	3.87	-37.72	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

53486224

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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	5	-92.17	3	4	2	37	239.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	2.65	-39.46	2	4	1	36	238.355	5	↓ MOL2 SDF SMILES Flexibase

53486226

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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	5.07	-93.43	3	4	2	37	239.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	2.7	-39.27	2	4	1	36	238.355	5	↓ MOL2 SDF SMILES Flexibase

53489166

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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)	1.93	4.09	-42.98	2	4	1	36	306.352	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.72	-4.64	1	4	0	32	305.344	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.91	-124.44	3	4	2	37	307.36	7	↓ MOL2 SDF SMILES Flexibase

53489169

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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)	1.93	4.01	-41.89	2	4	1	36	306.352	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.31	-4.71	1	4	0	32	305.344	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.92	-124.12	3	4	2	37	307.36	7	↓ MOL2 SDF SMILES Flexibase

53491207

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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)	1.68	6.19	-91.69	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	3.99	-39.2	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

53491209

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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)	1.68	6.26	-93.05	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.04	-38.97	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

53497555

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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)	2.19	6.41	-91.04	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.3	-39.07	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

53497556

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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)	2.19	6.48	-92.48	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.35	-38.87	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

55074926

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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)	2.21	6.98	-92.07	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.11	-38.72	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55074930

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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)	2.21	6.93	-91.99	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.02	-38.82	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55074933

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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)	2.21	6.79	-92.81	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.89	-38.88	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55074935

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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)	2.21	6.85	-93.53	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.96	-38.72	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075075

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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)	2.44	6.37	-89.35	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.46	-37.56	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075078

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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)	2.44	6.38	-89.34	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.49	-37.52	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075081

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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)	2.44	6.38	-89.15	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.43	-37.65	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075083

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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)	2.44	6.37	-89.41	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.49	-37.55	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075390

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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)	1.88	5.89	-91.55	3	4	2	37	267.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.97	-40.25	2	4	1	36	266.409	7	↓ MOL2 SDF SMILES Flexibase

55075392

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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)	1.88	5.9	-91.36	3	4	2	37	267.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.99	-40.28	2	4	1	36	266.409	7	↓ MOL2 SDF SMILES Flexibase

55075620

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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)	2.13	7.11	-93.95	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.16	-38.97	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075624

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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)	2.13	7.18	-95.61	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.21	-38.76	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075760

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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	6.71	-91.16	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.74	-37.86	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55075763

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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	6.7	-91.18	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.73	-37.82	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase

55076010

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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)	1.80	6.23	-92.98	3	4	2	37	267.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.26	-40.49	2	4	1	36	266.409	7	↓ MOL2 SDF SMILES Flexibase

40443697

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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)	1.78	6.19	-93.73	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.47	-118.33	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	3.8	-39.59	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

40443698

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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)	1.78	6.03	-94.69	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.16	-112.48	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	3.66	-39.55	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase

40769971

Analogs

40769973
40769975
40769977

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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)	2.57	7.28	-91.93	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.26	-107.92	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	4.9	-36.83	2	4	1	36	294.463	6	↓ MOL2 SDF SMILES Flexibase

40769973

Analogs

40769975
40769977
40769971

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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)	2.57	7.43	-91.7	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.4	-108.24	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.06	-36.41	2	4	1	36	294.463	6	↓ MOL2 SDF SMILES Flexibase

40769975

Analogs

40769977
40769971
40769973

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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)	2.57	7.4	-91.81	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.45	-109.91	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.03	-36.43	2	4	1	36	294.463	6	↓ MOL2 SDF SMILES Flexibase

40769977

Analogs

40769971
40769973
40769975

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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)	2.57	7.36	-91.99	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.44	-109.24	3	4	2	37	295.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5	-36.66	2	4	1	36	294.463	6	↓ MOL2 SDF SMILES Flexibase

40770052

Analogs

40770054

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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)	2.72	6.92	-97.08	3	4	2	37	346.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	5.9	-122.7	3	4	2	37	346.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	4.53	-43.14	2	4	1	36	345.305	6	↓ MOL2 SDF SMILES Flexibase

40770054

Analogs

40770052

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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)	2.72	6.77	-99.5	3	4	2	37	346.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	6.84	-118.4	3	4	2	37	346.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	4.4	-42.85	2	4	1	36	345.305	6	↓ MOL2 SDF SMILES Flexibase

40770120

Analogs

40770122
40770124
40770126

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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	6.54	-92.08	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.04	-115.53	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	4.18	-36.87	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

40770122

Analogs

40770124
40770126
40770120

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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	6.61	-91.73	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.67	-109.21	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	4.24	-36.49	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

40770124

Analogs

40770126
40770120
40770122

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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	6.58	-91.89	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.04	-115.51	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	4.21	-36.61	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

40770126

Analogs

40770120
40770122
40770124

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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	6.45	-92.01	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.66	-109.21	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	4.08	-36.98	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase

40770272

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40770274

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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)	2.99	7.4	-96.73	3	4	2	37	393.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.37	-122.38	3	4	2	37	393.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	5.41	-42.57	2	4	1	36	392.305	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47998
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 = 47998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47998&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": "47998"        

    });
</script>

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