ZINC 12

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ZINC Item

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53662358

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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)	0.38	6.19	-52.23	3	4	1	61	284.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	6.65	-87.31	4	4	2	62	285.391	6	↓ MOL2 SDF SMILES Flexibase

53662359

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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)	0.60	4.43	-53.38	4	4	1	70	270.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	4.89	-88.59	5	4	2	71	271.364	6	↓ MOL2 SDF SMILES Flexibase

54414867

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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)	1.02	4.41	-14.01	3	7	0	114	286.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	4.87	-44.35	4	7	1	115	287.299	5	↓ MOL2 SDF SMILES Flexibase

54416283

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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)	1.70	6.36	-14	1	6	0	88	289.266	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	6.82	-45.08	2	6	1	89	290.274	5	↓ MOL2 SDF SMILES Flexibase

58333046

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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)	1.90	8.73	-11.84	0	4	0	36	297.402	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	9.19	-38.66	1	4	1	38	298.41	6	↓ MOL2 SDF SMILES Flexibase

16576616

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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)	2.46	6.25	-11.25	1	3	0	42	305.175	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.53	-40.1	2	3	1	43	306.183	4	↓ MOL2 SDF SMILES Flexibase

16576864

Analogs

37871697
41652918
41653006
41653013

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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)	1.79	5.69	-14.14	1	3	0	42	244.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	5.97	-42.69	2	3	1	43	245.277	4	↓ MOL2 SDF SMILES Flexibase

62819660

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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	7.22	-9.97	1	4	0	45	283.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	7.68	-37.57	2	4	1	46	284.383	6	↓ MOL2 SDF SMILES Flexibase

62819661

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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	6.27	-10.4	2	4	0	54	283.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	6.81	-38.31	3	4	1	55	284.383	6	↓ MOL2 SDF SMILES Flexibase

62822614

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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)	0.99	5.56	-9.44	2	4	0	59	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	6.02	-38.14	3	4	1	60	274.319	4	↓ MOL2 SDF SMILES Flexibase

62822615

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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)	1.22	3.89	-10.32	3	4	0	68	259.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	4.35	-39.68	4	4	1	69	260.292	4	↓ MOL2 SDF SMILES Flexibase

63005741

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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)	1.31	3.69	-11.46	3	4	0	68	277.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	4.15	-40.32	4	4	1	69	278.282	4	↓ MOL2 SDF SMILES Flexibase

63005742

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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)	1.69	4.5	-11.33	2	4	0	54	291.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	4.96	-40.33	3	4	1	55	292.309	5	↓ MOL2 SDF SMILES Flexibase

63007489

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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)	1.07	3.48	-12.47	4	5	0	80	292.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	3.96	-41.15	5	5	1	81	293.297	5	↓ MOL2 SDF SMILES Flexibase

63010648

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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)	1.99	5.81	-11.81	1	3	0	42	280.249	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	6.27	-42.3	2	3	1	43	281.257	4	↓ MOL2 SDF SMILES Flexibase

63011082

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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	7.57	-10.56	0	3	0	33	294.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	8.02	-40.2	1	3	1	34	295.284	4	↓ MOL2 SDF SMILES Flexibase

69566225

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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)	2.40	9.48	-11.62	0	4	0	36	311.429	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	9.94	-38.5	1	4	1	38	312.437	7	↓ MOL2 SDF SMILES Flexibase

41528211

Analogs

60199489

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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)	3.13	9.69	-10.75	0	3	0	33	296.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	10.15	-38	1	3	1	34	297.422	5	↓ MOL2 SDF SMILES Flexibase

41528753

Analogs

48259226
6670587

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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)	1.87	8.04	-11.27	0	3	0	33	254.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	8.5	-38.4	1	3	1	34	255.341	4	↓ MOL2 SDF SMILES Flexibase

41533440

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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)	2.45	8.43	-10.97	0	3	0	33	366.202	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.89	-37.82	1	3	1	34	367.21	4	↓ MOL2 SDF SMILES Flexibase

41537137

Analogs

42207329

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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)	2.23	8.01	-10.2	0	3	0	33	319.202	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.46	-38.35	1	3	1	34	320.21	4	↓ MOL2 SDF SMILES Flexibase

41538586

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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	7.38	-11.24	0	3	0	33	240.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	7.84	-38.24	1	3	1	34	241.314	4	↓ MOL2 SDF SMILES Flexibase

41567303

Analogs

42207246
45623693
45623695

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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)	2.18	7.98	-11.99	0	3	0	33	319.202	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	8.44	-38.66	1	3	1	34	320.21	4	↓ MOL2 SDF SMILES Flexibase

41652882

Analogs

151061
167452

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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)	1.51	6.01	-9.06	2	4	0	59	289.766	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	6.47	-37.67	3	4	1	60	290.774	4	↓ MOL2 SDF SMILES Flexibase

41652888

Analogs

167458
120009

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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)	1.51	6.01	-8.8	2	4	0	59	289.766	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	6.47	-36.97	3	4	1	60	290.774	4	↓ MOL2 SDF SMILES Flexibase

41652894

Analogs

151061

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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)	1.25	6.23	-9.82	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.69	-37.5	3	4	1	60	270.356	4	↓ MOL2 SDF SMILES Flexibase

41652901

Analogs

151061
19259356

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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)	1.25	5.96	-10.52	2	4	0	59	269.348	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.42	-38.35	3	4	1	60	270.356	4	↓ MOL2 SDF SMILES Flexibase

41652907

Analogs

38104992
529238

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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	5.33	-14.95	2	4	0	59	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	5.79	-41.55	3	4	1	60	274.319	4	↓ MOL2 SDF SMILES Flexibase

41652912

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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)	1.37	6.05	-10.5	2	4	0	59	287.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	6.5	-38.41	3	4	1	60	288.346	4	↓ MOL2 SDF SMILES Flexibase

41652918

Analogs

16576864

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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)	0.99	5.56	-9.24	2	4	0	59	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	6.02	-37.51	3	4	1	60	274.319	4	↓ MOL2 SDF SMILES Flexibase

41652924

Analogs

5937999
365599

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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	4.09	-11.57	3	4	0	68	275.739	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	4.55	-40.36	4	4	1	69	276.747	4	↓ MOL2 SDF SMILES Flexibase

41652930

Analogs

528244
8732438

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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)	1.33	4.02	-13.68	3	4	0	68	275.739	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	4.47	-41.49	4	4	1	69	276.747	4	↓ MOL2 SDF SMILES Flexibase

41652936

Analogs

151061
167452

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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	4.34	-9.88	3	4	0	68	275.739	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	4.8	-39.12	4	4	1	69	276.747	4	↓ MOL2 SDF SMILES Flexibase

41652944

Analogs

528244
11693615

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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)	1.33	4.01	-14.25	3	4	0	68	275.739	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	4.47	-41.63	4	4	1	69	276.747	4	↓ MOL2 SDF SMILES Flexibase

41652950

Analogs

45393955
151061
151057

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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)	1.51	4.26	-13.22	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	4.72	-40.63	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

41652956

Analogs

167458
120009

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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	4.34	-9.05	3	4	0	68	275.739	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	4.8	-37.46	4	4	1	69	276.747	4	↓ MOL2 SDF SMILES Flexibase

41652962

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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)	1.11	2.92	-13.28	3	5	0	77	271.32	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.37	-41.5	4	5	1	78	272.328	5	↓ MOL2 SDF SMILES Flexibase

41652968

Analogs

19255152
151061

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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)	1.48	4.29	-11.47	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	4.75	-39.25	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

41652975

Analogs

151061

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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)	1.48	4.61	-10.31	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	5.06	-38.47	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

41652981

Analogs

151061
1049568

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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)	1.51	4.26	-12.64	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	4.72	-40.33	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

41652988

Analogs

151061

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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)	1.48	3.91	-11.03	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	4.37	-39.19	4	4	1	69	256.329	4	↓ MOL2 SDF SMILES Flexibase

41652994

Analogs

32110550
4708117

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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)	1.22	3.59	-12.18	3	4	0	68	259.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	4.05	-40.95	4	4	1	69	260.292	4	↓ MOL2 SDF SMILES Flexibase

41653000

Analogs

529238

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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)	0.81	3.58	-16.16	3	4	0	68	259.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	4.04	-43.96	4	4	1	69	260.292	4	↓ MOL2 SDF SMILES Flexibase

41653006

Analogs

16576864

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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	4.3	-10.89	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.76	-39.13	4	4	1	69	274.319	4	↓ MOL2 SDF SMILES Flexibase

41653013

Analogs

16576864
151061

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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)	1.22	3.9	-9.4	3	4	0	68	259.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	4.36	-37.99	4	4	1	69	260.292	4	↓ MOL2 SDF SMILES Flexibase

42032398

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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)	1.23	6.41	-10.14	1	4	0	45	269.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.87	-37.81	2	4	1	46	270.356	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 67249
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 = 67249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67249&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": "67249"        

    });
</script>

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