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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3999826

Analogs

4245688
4331630
5382346
5393593
16956738

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And 6 More

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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	10.56	-40.2	1	3	1	29	307.417	1	↓ MOL2 SDF SMILES Flexibase

4245688

Analogs

5382346
5393593
2139864

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Vendors

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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	8.65	-40.8	1	3	1	29	307.417	1	↓ MOL2 SDF SMILES Flexibase

896918

Analogs

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And 12 More

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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)	0.54	-4.57	-13.7	4	6	0	120	305.164	2	↓ MOL2 SDF SMILES Flexibase

1290

Analogs

56544

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And 57 More

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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)	4.30	6.1	-5.38	2	2	0	40	268.356	4	↓ MOL2 SDF SMILES Flexibase

4213474

Analogs

3977802
3977801
3872772
3872774

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Popular Name: Halcinonide Halcinonide

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And 12 More

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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)	3.14	8.53	-14.05	1	5	0	73	454.966	2	↓ MOL2 SDF SMILES Flexibase

1505

Analogs

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Popular Name: Ganciclovir Ganciclovir

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And 46 More

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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	-1.32	-22.09	5	9	0	139	255.234	5	↓ MOL2 SDF SMILES Flexibase

3977978

Analogs

3977979
4273382
4273383
4945860
4945862

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Popular Name: Fluocinonide Fluocinonide

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And 17 More

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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)	3.27	9.57	-18.94	1	7	0	99	494.531	4	↓ MOL2 SDF SMILES Flexibase

4097308

Analogs

8035285
8602519
8602521
8606261
8606262

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Popular Name: Flurandrenolide Flurandrenolide

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And 6 More

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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)	2.61	5.73	-16.91	2	6	0	93	436.52	2	↓ MOL2 SDF SMILES Flexibase

3872521

Analogs

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Popular Name: Ethoxyquin Ethoxyquin

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And 34 More

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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)	3.43	6.37	-4.64	1	2	0	21	217.312	2	↓ MOL2 SDF SMILES Flexibase

59796557

Analogs

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Vendors

Toronto Research Chemicals

Activity (Go SEA)

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)	2.67	6.64	-17.97	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.34	-51.62	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

3875364

Analogs

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Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

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And 11 More

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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)	3.43	6.62	-6.45	1	2	0	37	290.447	0	↓ MOL2 SDF SMILES Flexibase

4245685

Analogs

3800039

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Popular Name: Androsterine Androsterine

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Vendors

Activity (Go SEA)

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)	3.43	6.79	-4.91	1	2	0	37	290.447	0	↓ MOL2 SDF SMILES Flexibase

18043251

Analogs

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Popular Name: Theophylline Theophylline

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And 78 More

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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)	0.00	3.24	-11.33	1	6	0	73	180.167	0	↓ MOL2 SDF SMILES Flexibase

2151

Analogs

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Popular Name: Theobromine Theobromine

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And 41 More

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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)	-0.95	2.75	-11.27	1	6	0	73	180.167	0	↓ MOL2 SDF SMILES Flexibase

518786

Analogs

52213765

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And 4 More

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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	6.33	-10.09	0	3	0	35	200.241	0	↓ MOL2 SDF SMILES Flexibase

608359

Analogs

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And 6 More

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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)	5.02	11.11	-11.96	0	5	0	50	395.499	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	11.29	-41.15	1	5	1	51	396.507	10	↓ MOL2 SDF SMILES Flexibase

49142

Analogs

5345252
32106291

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Popular Name: Sulfameter Sulfameter

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And 30 More

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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	1.58	-12.67	3	7	0	107	280.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.25	-52.72	2	7	-1	109	279.301	4	↓ MOL2 SDF SMILES Flexibase

3831471

Analogs

3977737
3995968
4245682
44608463

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Popular Name: Streptozocin Streptozocin

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Vendors

MedChem Express
- HY-13753

Activity (Go SEA)

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	-9.18	-17.48	5	10	0	152	265.222	3	↓ MOL2 SDF SMILES Flexibase

13783417

Analogs

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Popular Name: Streptozocin Streptozocin

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Vendors

MedChem Express
- HY-13753

Activity (Go SEA)

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	-9.06	-10.83	5	10	0	152	265.222	3	↓ MOL2 SDF SMILES Flexibase

19594594

Analogs

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And 12 More

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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)	3.64	5.8	-5.3	0	4	0	31	293.407	9	↓ MOL2 SDF SMILES Flexibase

113473

Analogs

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Popular Name: Ricinine Ricinine

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Vendors

And 8 More

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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	3.13	-21.32	0	4	0	55	164.164	1	↓ MOL2 SDF SMILES Flexibase

3079342

Analogs

6382231

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Popular Name: Carbachol Carbachol

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Vendors

And 31 More

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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)	-4.14	1.5	-35.46	2	4	1	52	147.198	4	↓ MOL2 SDF SMILES Flexibase

3775575

Analogs

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Popular Name: Gossypol Gossypol

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Vendors

And 28 More

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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)	6.57	5.14	-19.48	6	8	0	156	518.562	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.57	6.21	-32.82	5	8	0	158	517.554	5	↓ MOL2 SDF SMILES Flexibase

35532

Analogs

35533

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And 11 More

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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)	1.50	1.97	-12.88	2	6	0	81	307.346	5	↓ MOL2 SDF SMILES Flexibase

35533

Analogs

35532

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Vendors

And 5 More

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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)	1.50	1.26	-12.88	2	6	0	81	307.346	5	↓ MOL2 SDF SMILES Flexibase

897236

Analogs

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And 2 More

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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	-3.72	-17.55	4	7	0	118	380.662	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	-4.23	-39.73	3	7	-1	120	379.654	2	↓ MOL2 SDF SMILES Flexibase

897234

Analogs

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And 2 More

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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	-3.71	-17.79	4	7	0	118	380.662	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	-4.11	-42.69	3	7	-1	120	379.654	2	↓ MOL2 SDF SMILES Flexibase

3861806

Analogs

4098919
4098920
4475321
11682059
16969582

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Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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And 52 More

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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)	1.32	4.95	-16.81	1	8	0	93	414.41	4	↓ MOL2 SDF SMILES Flexibase

622264

Analogs

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And 13 More

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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)	-3.00	13.2	-76.08	4	4	2	56	414.597	7	↓ MOL2 SDF SMILES Flexibase

2105

Analogs

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Popular Name: Sulfapyridine Sulfapyridine

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And 42 More

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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)	0.88	2.08	-12.74	3	5	0	85	249.295	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	1.62	-51.8	2	5	-1	87	248.287	3	↓ MOL2 SDF SMILES Flexibase

57494

Analogs

37053918
37053919

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Popular Name: Sulfamethazine Sulfamethazine

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And 66 More

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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	3.5	-13.79	3	6	0	98	278.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.2	-57.09	2	6	-1	100	277.329	3	↓ MOL2 SDF SMILES Flexibase

3874951

Analogs

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Popular Name: SEMUSTINE SEMUSTINE

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Vendors

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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)	2.74	4.71	-3.89	1	5	0	62	247.726	4	↓ MOL2 SDF SMILES Flexibase

17835656

Analogs

7997905

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Popular Name: Sulmazole Sulmazole

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And 1 More

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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)	1.47	4.57	-28.66	1	5	0	68	287.344	3	↓ MOL2 SDF SMILES Flexibase

7997905

Analogs

17835656

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Popular Name: Sulmazole Sulmazole

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And 1 More

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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)	1.47	4.57	-23.43	1	5	0	68	287.344	3	↓ MOL2 SDF SMILES Flexibase

57367

Analogs

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Popular Name: Ramifenazone Ramifenazone

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And 27 More

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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)	2.52	6.39	-14.54	1	4	0	39	245.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	6.25	-38.15	2	4	1	44	246.334	3	↓ MOL2 SDF SMILES Flexibase

119983

Analogs

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Popular Name: Catechin Catechin

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And 58 More

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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	-4.94	-11.51	5	6	0	110	290.271	1	↓ MOL2 SDF SMILES Flexibase

3830387

Analogs

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Popular Name: Carmustine Carmustine

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And 4 More

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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)	1.67	2.01	-5.18	1	5	0	62	214.052	5	↓ MOL2 SDF SMILES Flexibase

1571009

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)	2.66	15.86	-33.55	0	3	1	18	412.638	12	↓ MOL2 SDF SMILES Flexibase

1530937

Analogs

37093120
39235411
39235412

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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)	2.62	5.51	-6.62	2	3	0	52	193.246	5	↓ MOL2 SDF SMILES Flexibase

601301

Analogs

897222

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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)	1.95	-0.44	-18.45	4	7	0	118	421.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	-0.92	-44.66	3	7	-1	120	420.414	4	↓ MOL2 SDF SMILES Flexibase

897222

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601301

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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)	1.95	-0.45	-18.74	4	7	0	118	421.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	-0.86	-44.53	3	7	-1	120	420.414	4	↓ MOL2 SDF SMILES Flexibase

12358719

Analogs

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Popular Name: Benzocaine Benzocaine

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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)	1.56	3.93	-6.96	2	3	0	52	165.192	3	↓ MOL2 SDF SMILES Flexibase

3938744

Analogs

8789850
11592769
11592770
22049777
26255038

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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)	4.49	12.76	-16.85	1	7	0	107	521.05	8	↓ MOL2 SDF SMILES Flexibase

8580514

Analogs

3978049

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Popular Name: Adenosine Adenosine

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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)	-0.85	-10.54	-14.87	5	9	0	139	267.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.85	-10.4	-39.56	6	9	1	140	268.253	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.85	-10.4	-39.96	6	9	1	140	268.253	2	↓ MOL2 SDF SMILES Flexibase

3831050

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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)	-3.20	7.02	-33.28	0	3	1	26	160.237	4	↓ MOL2 SDF SMILES Flexibase

3831051

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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)	-3.20	7.01	-33.25	0	3	1	26	160.237	4	↓ MOL2 SDF SMILES Flexibase

3872170

Analogs

4073970
4536598
8579261
11592912
11592913

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Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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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)	0.76	3.22	-17	2	5	0	83	281.352	3	↓ MOL2 SDF SMILES Flexibase

4245670

Analogs

11592974
4245667
4245668
4245669

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Prestwick Chemical
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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	-11.18	-23.61	5	9	0	143	244.207	2	↓ MOL2 SDF SMILES Flexibase

3815424

Analogs

4026437
4026438
4026439
4369800
4369801

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Popular Name: Mestranol Mestranol

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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)	4.20	8	-5.58	1	2	0	29	310.437	1	↓ MOL2 SDF SMILES Flexibase

19796031

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Popular Name: Vinpocetine Vinpocetine

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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)	4.12	10.38	-9.37	0	4	0	34	350.462	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = pdspviapc
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'pdspviapc' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

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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', {
        "catalog.name": "pdspviapc"        

    });
</script>