ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19432404

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)	1.93	3.42	-44.64	3	4	1	55	273.765	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	2.22	-11.54	2	4	0	50	272.757	3	↓ MOL2 SDF SMILES Flexibase

19432406

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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	3.42	-47.19	3	4	1	55	273.765	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	2.05	-10.01	2	4	0	50	272.757	3	↓ MOL2 SDF SMILES Flexibase

19433675

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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)	1.65	3.83	-43.64	3	4	1	55	253.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	2.69	-11.27	2	4	0	50	252.339	4	↓ MOL2 SDF SMILES Flexibase

19433676

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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)	1.65	3.82	-45.59	3	4	1	55	253.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	2.45	-8.92	2	4	0	50	252.339	4	↓ MOL2 SDF SMILES Flexibase

19435193

Analogs

44270543
44270545

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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	4.45	-50.74	3	3	1	46	277.291	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	3.16	-13.1	2	3	0	41	276.283	3	↓ MOL2 SDF SMILES Flexibase

19435195

Analogs

44270543
44270545

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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	4.45	-52.41	3	3	1	46	277.291	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	3.09	-11.09	2	3	0	41	276.283	3	↓ MOL2 SDF SMILES Flexibase

19435234

Analogs

37000020
37000021
37002312
37002313
37005636

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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)	1.71	4.13	-48.15	3	3	1	46	223.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	2.89	-13.99	2	3	0	41	222.313	2	↓ MOL2 SDF SMILES Flexibase

19435236

Analogs

37000020
37000021
37002312
37002313
37005636

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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)	1.71	4.11	-47.82	3	3	1	46	223.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	2.74	-10.37	2	3	0	41	222.313	2	↓ MOL2 SDF SMILES Flexibase

19435448

Analogs

37001180
37001181
37003541
37003542
37006320

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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)	0.89	2.63	-56.19	3	6	1	73	299.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	1.33	-17.5	2	6	0	69	298.364	5	↓ MOL2 SDF SMILES Flexibase

19435450

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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)	0.89	2.65	-55.39	3	6	1	73	299.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	1.3	-14.56	2	6	0	69	298.364	5	↓ MOL2 SDF SMILES Flexibase

19435516

Analogs

43474407
43474408

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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)	1.52	3.64	-46.47	3	3	1	46	245.274	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	2.47	-11.82	2	3	0	41	244.266	2	↓ MOL2 SDF SMILES Flexibase

19435518

Analogs

43474407
43474408

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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)	1.52	3.66	-48.01	3	3	1	46	245.274	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	2.29	-9.27	2	3	0	41	244.266	2	↓ MOL2 SDF SMILES Flexibase

19435539

Analogs

36722005
36722006
36722012
36722013
36722019

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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)	2.05	4.1	-47.57	3	3	1	46	288.19	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	2.9	-13.37	2	3	0	41	287.182	2	↓ MOL2 SDF SMILES Flexibase

19435541

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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)	2.05	4.1	-46.24	3	3	1	46	288.19	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	2.77	-7.95	2	3	0	41	287.182	2	↓ MOL2 SDF SMILES Flexibase

19436221

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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)	2.55	4.58	-46.25	3	3	1	46	278.184	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	3.42	-9.11	2	3	0	41	277.176	2	↓ MOL2 SDF SMILES Flexibase

19436223

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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)	2.55	4.61	-46.56	3	3	1	46	278.184	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	3.24	-6.94	2	3	0	41	277.176	2	↓ MOL2 SDF SMILES Flexibase

19436928

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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)	2.09	4.8	-46.1	3	3	1	46	237.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	3.51	-12.3	2	3	0	41	236.34	2	↓ MOL2 SDF SMILES Flexibase

19436930

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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)	2.09	4.81	-45.53	3	3	1	46	237.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	3.46	-9.52	2	3	0	41	236.34	2	↓ MOL2 SDF SMILES Flexibase

19437066

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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	4.67	-48.94	3	3	1	46	233.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	3.47	-16.01	2	3	0	41	232.308	2	↓ MOL2 SDF SMILES Flexibase

19437068

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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	4.65	-49.1	3	3	1	46	233.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	3.33	-12.7	2	3	0	41	232.308	2	↓ MOL2 SDF SMILES Flexibase

19437384

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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)	1.52	3.58	-52.96	3	3	1	46	245.274	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	2.38	-16.25	2	3	0	41	244.266	2	↓ MOL2 SDF SMILES Flexibase

19437386

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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)	1.52	3.57	-51.5	3	3	1	46	245.274	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	2.25	-9.81	2	3	0	41	244.266	2	↓ MOL2 SDF SMILES Flexibase

19437406

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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)	2.30	4.06	-45.32	3	4	1	55	287.792	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	2.76	-10.34	2	4	0	50	286.784	3	↓ MOL2 SDF SMILES Flexibase

19437408

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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)	2.30	4.08	-45.79	3	4	1	55	287.792	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	2.72	-7.73	2	4	0	50	286.784	3	↓ MOL2 SDF SMILES Flexibase

19437540

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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	4.89	-45.99	3	3	1	46	237.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	3.59	-12	2	3	0	41	236.34	3	↓ MOL2 SDF SMILES Flexibase

19437542

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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	4.88	-47.67	3	3	1	46	237.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	3.52	-10.13	2	3	0	41	236.34	3	↓ MOL2 SDF SMILES Flexibase

19438049

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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	5.14	-45.92	3	3	1	46	237.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	3.99	-12.17	2	3	0	41	236.34	3	↓ MOL2 SDF SMILES Flexibase

19438051

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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	5.12	-47.83	3	3	1	46	237.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	3.75	-9.38	2	3	0	41	236.34	3	↓ MOL2 SDF SMILES Flexibase

19438057

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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)	1.40	3.54	-48.63	3	3	1	46	227.284	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.34	-14.77	2	3	0	41	226.276	2	↓ MOL2 SDF SMILES Flexibase

19438059

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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)	1.40	3.54	-47.06	3	3	1	46	227.284	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.22	-8.41	2	3	0	41	226.276	2	↓ MOL2 SDF SMILES Flexibase

19438858

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	2.69	-52.07	3	5	1	64	269.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	1.54	-16.11	2	5	0	60	268.338	4	↓ MOL2 SDF SMILES Flexibase

19438860

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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)	0.91	2.69	-51.08	3	5	1	64	269.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	1.36	-12.2	2	5	0	60	268.338	4	↓ MOL2 SDF SMILES Flexibase

19439391

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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	4.71	-54.45	3	6	1	92	268.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	3.55	-13.96	2	6	0	87	267.31	3	↓ MOL2 SDF SMILES Flexibase

19439393

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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	4.67	-56.16	3	6	1	92	268.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	3.35	-17.78	2	6	0	87	267.31	3	↓ MOL2 SDF SMILES Flexibase

19439762

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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)	1.13	4.93	-46.62	3	3	1	46	237.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.63	-11.55	2	3	0	41	236.34	2	↓ MOL2 SDF SMILES Flexibase

19439764

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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)	1.13	4.99	-46.76	3	3	1	46	237.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.65	-8.61	2	3	0	41	236.34	2	↓ MOL2 SDF SMILES Flexibase

19440215

Analogs

37005636
37005637
37009934
37009935
37018717

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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	3.86	-53.43	3	4	1	69	234.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	2.71	-18.34	2	4	0	65	233.296	2	↓ MOL2 SDF SMILES Flexibase

19440217

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	3.84	-51.64	3	4	1	69	234.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	2.52	-14.41	2	4	0	65	233.296	2	↓ MOL2 SDF SMILES Flexibase

19442036

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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	4.33	-49.12	3	3	1	46	241.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.19	-15.45	2	3	0	41	240.303	2	↓ MOL2 SDF SMILES Flexibase

19442038

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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	4.36	-51.15	3	3	1	46	241.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.99	-12.71	2	3	0	41	240.303	2	↓ MOL2 SDF SMILES Flexibase

19442440

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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)	1.92	3.99	-47.6	3	3	1	46	243.739	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	2.79	-13.46	2	3	0	41	242.731	2	↓ MOL2 SDF SMILES Flexibase

19442442

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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)	1.92	3.99	-46.3	3	3	1	46	243.739	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	2.67	-8.05	2	3	0	41	242.731	2	↓ MOL2 SDF SMILES Flexibase

19996130

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	5.03	-47.42	3	3	1	46	312.629	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	3.87	-10.04	2	3	0	41	311.621	2	↓ MOL2 SDF SMILES Flexibase

19996133

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	5.05	-48.88	3	3	1	46	312.629	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	3.68	-7.68	2	3	0	41	311.621	2	↓ MOL2 SDF SMILES Flexibase

36135415

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Popular Name: methyl methyl

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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)	1.57	4.6	-39.73	3	5	1	72	267.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.4	-9.54	2	5	0	67	266.322	4	↓ MOL2 SDF SMILES Flexibase

36135416

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Popular Name: methyl methyl

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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)	1.57	4.6	-39.12	3	5	1	72	267.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.23	-7.53	2	5	0	67	266.322	4	↓ MOL2 SDF SMILES Flexibase

36158357

Analogs

36158360

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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)	1.09	4.08	-46.96	3	4	1	69	252.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	2.89	-9.74	2	4	0	65	251.286	2	↓ MOL2 SDF SMILES Flexibase

36158360

Analogs

36158357

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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)	1.09	4.1	-46.35	3	4	1	69	252.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	2.72	-8.09	2	4	0	65	251.286	2	↓ MOL2 SDF SMILES Flexibase

36335567

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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	4.03	-42.43	3	4	1	49	252.363	3	↓ MOL2 SDF SMILES Flexibase

36335568

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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	4.03	-42.24	3	4	1	49	252.363	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12020
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 = 12020 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12020&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": "12020"        

    });
</script>

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