ZINC 12

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52516189

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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)	-0.66	3.77	-122.45	3	4	2	51	244.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	2.19	-44.56	2	4	1	50	243.352	4	↓ MOL2 SDF SMILES Flexibase

52516191

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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)	-0.28	4.63	-122.32	3	4	2	51	258.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	3.05	-44.03	2	4	1	50	257.379	5	↓ MOL2 SDF SMILES Flexibase

52516194

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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)	0.22	5.38	-124.27	3	4	2	51	272.414	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	3.79	-44.61	2	4	1	50	271.406	6	↓ MOL2 SDF SMILES Flexibase

52516196

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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)	0.02	5.15	-121.98	3	4	2	51	272.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	3.55	-42.39	2	4	1	50	271.406	5	↓ MOL2 SDF SMILES Flexibase

52516202

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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)	0.47	5.87	-127.03	3	4	2	51	286.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.74	-49.81	2	4	1	50	285.433	6	↓ MOL2 SDF SMILES Flexibase

52516203

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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)	-0.43	4.28	-110.53	3	4	2	51	258.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	2.14	-51.75	2	4	1	50	257.379	4	↓ MOL2 SDF SMILES Flexibase

52516206

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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)	-0.06	5.13	-110.52	3	4	2	51	272.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	3.01	-51.06	2	4	1	50	271.406	5	↓ MOL2 SDF SMILES Flexibase

52516208

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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)	0.44	5.9	-112.08	3	4	2	51	286.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	3.76	-51.91	2	4	1	50	285.433	6	↓ MOL2 SDF SMILES Flexibase

52516211

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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)	0.24	5.66	-109.81	3	4	2	51	286.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	3.52	-49.49	2	4	1	50	285.433	5	↓ MOL2 SDF SMILES Flexibase

52516216

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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)	0.75	6.07	-108.57	3	4	2	51	300.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	3.93	-47.74	2	4	1	50	299.46	5	↓ MOL2 SDF SMILES Flexibase

52516218

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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)	0.69	6.59	-112.44	3	4	2	51	300.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	4.45	-51.84	2	4	1	50	299.46	6	↓ MOL2 SDF SMILES Flexibase

52516220

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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)	-0.34	3.76	-108.67	3	4	2	51	244.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	1.62	-50.73	2	4	1	50	243.352	4	↓ MOL2 SDF SMILES Flexibase

52516222

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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)	0.03	4.61	-108.49	3	4	2	51	258.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	2.49	-49.83	2	4	1	50	257.379	5	↓ MOL2 SDF SMILES Flexibase

52516225

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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)	0.53	5.36	-110.03	3	4	2	51	272.414	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	3.24	-50.63	2	4	1	50	271.406	6	↓ MOL2 SDF SMILES Flexibase

52516227

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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)	0.33	5.13	-107.32	3	4	2	51	272.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	3.01	-48.16	2	4	1	50	271.406	5	↓ MOL2 SDF SMILES Flexibase

52516232

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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)	0.84	5.56	-106.32	3	4	2	51	286.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.44	-46.43	2	4	1	50	285.433	5	↓ MOL2 SDF SMILES Flexibase

52516234

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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)	0.78	6.06	-110.45	3	4	2	51	286.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	3.93	-50.62	2	4	1	50	285.433	6	↓ MOL2 SDF SMILES Flexibase

52516247

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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)	-0.72	1.88	-113.6	4	4	2	62	230.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	-0.24	-56.29	3	4	1	61	229.325	3	↓ MOL2 SDF SMILES Flexibase

52516249

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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	2.41	-115.37	4	4	2	62	244.36	3	↓ MOL2 SDF SMILES Flexibase

52516251

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.03	1.69	-129.24	4	4	2	62	230.333	3	↓ MOL2 SDF SMILES Flexibase

52516340

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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)	-0.34	2.38	-112.31	4	4	2	62	244.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	0.24	-54.66	3	4	1	61	243.352	3	↓ MOL2 SDF SMILES Flexibase

52516361

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.03	1.71	-110.59	4	4	2	62	230.333	3	↓ MOL2 SDF SMILES Flexibase

52516362

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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)	-0.66	3.59	-106.54	3	4	2	51	244.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	1.46	-46.54	2	4	1	50	243.352	4	↓ MOL2 SDF SMILES Flexibase

52516365

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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)	-0.28	4.45	-106.44	3	4	2	51	258.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	2.31	-45.88	2	4	1	50	257.379	5	↓ MOL2 SDF SMILES Flexibase

52516367

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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)	0.22	5.21	-107.93	3	4	2	51	272.414	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	3.07	-46.72	2	4	1	50	271.406	6	↓ MOL2 SDF SMILES Flexibase

52516369

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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)	0.02	4.98	-105.82	3	4	2	51	272.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	2.84	-44.38	2	4	1	50	271.406	5	↓ MOL2 SDF SMILES Flexibase

52516372

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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)	0.53	5.4	-104.92	3	4	2	51	286.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	3.28	-43.05	2	4	1	50	285.433	5	↓ MOL2 SDF SMILES Flexibase

52516374

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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)	0.47	5.9	-108.54	3	4	2	51	286.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.77	-46.81	2	4	1	50	285.433	6	↓ MOL2 SDF SMILES Flexibase

52516572

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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)	0.03	4.25	-107.34	3	4	2	51	258.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	2.11	-49.16	2	4	1	50	257.379	4	↓ MOL2 SDF SMILES Flexibase

52516574

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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)	0.41	5.1	-107.05	3	4	2	51	272.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	2.97	-48.17	2	4	1	50	271.406	5	↓ MOL2 SDF SMILES Flexibase

52516576

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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	5.85	-108.47	3	4	2	51	286.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.71	-48.86	2	4	1	50	285.433	6	↓ MOL2 SDF SMILES Flexibase

52516578

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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)	0.70	5.64	-106.06	3	4	2	51	286.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	3.49	-46.7	2	4	1	50	285.433	5	↓ MOL2 SDF SMILES Flexibase

52516582

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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	6.07	-104.83	3	4	2	51	300.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.93	-44.83	2	4	1	50	299.46	5	↓ MOL2 SDF SMILES Flexibase

52516584

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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)	1.15	6.56	-108.88	3	4	2	51	300.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.42	-48.88	2	4	1	50	299.46	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 249498
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 = 249498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=249498&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": "249498"        

    });
</script>

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