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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

67488

Analogs

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And 16 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)	1.16	4.78	-19.46	1	4	0	59	203.197	1	↓ MOL2 SDF SMILES Flexibase

20233

Analogs

19796082

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Prestwick Chemical
- 66

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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)	2.53	-0.89	-43.95	2	5	1	51	299.398	5	↓ MOL2 SDF SMILES Flexibase

3813042

Analogs

4217364

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Popular Name: Acetazolamide Acetazolamide

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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	-4.36	-19.16	3	7	0	115	222.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.15	-3.88	-51.46	2	7	-1	113	221.243	2	↓ MOL2 SDF SMILES Flexibase

1530555

Analogs

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Popular Name: Acyclovir Acyclovir

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.61	-0.6	-19.69	4	8	0	119	225.208	4	↓ MOL2 SDF SMILES Flexibase

2167075

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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)	3.03	16.67	-33.72	0	3	1	18	426.665	12	↓ MOL2 SDF SMILES Flexibase

4095717

Analogs

1532563
1704723
1745010

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Popular Name: beta-Sitosterol beta-Sitosterol

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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)	8.62	13.65	-1.48	1	1	0	20	414.718	6	↓ MOL2 SDF SMILES Flexibase

3830449

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And 24 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	1.38	-73.9	3	10	-1	151	426.452	8	↓ MOL2 SDF SMILES Flexibase

57115

Analogs

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Popular Name: Aminopyrine Aminopyrine

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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)	1.43	6.51	-17.17	0	4	0	30	231.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.19	-38.37	1	4	1	31	232.307	2	↓ MOL2 SDF SMILES Flexibase

61079

Analogs

34977608
34977610
34977623
34977628

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And 64 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)	0.81	3.78	-14.96	2	4	0	53	203.245	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	3.62	-45.06	3	4	1	55	204.253	1	↓ MOL2 SDF SMILES Flexibase

57501

Analogs

37053918
37053919

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Popular Name: Sulfamerazine Sulfamerazine

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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)	0.40	2.61	-55.27	2	6	-1	100	263.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	2.91	-13.65	3	6	0	98	264.31	3	↓ MOL2 SDF SMILES Flexibase

3977823

Analogs

38407010

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Prestwick Chemical
- 837

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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)	5.60	15.21	-114.34	0	7	-2	124	568.751	6	↓ MOL2 SDF SMILES Flexibase

968257

Analogs

43190979

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And 51 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)	4.19	12.75	-36.66	1	1	1	4	278.419	3	↓ MOL2 SDF SMILES Flexibase

3830417

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And 10 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)	-0.93	4.22	-83.18	1	12	-1	166	470.538	9	↓ MOL2 SDF SMILES Flexibase

1530598

Analogs

44273181

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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)	5.86	11.2	-6.66	0	3	0	28	380.871	6	↓ MOL2 SDF SMILES Flexibase

3830394

Analogs

3977816
4097293
8035451
1530585

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Popular Name: Cefamandole Cefamandole

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And 22 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)	-0.47	5.21	-65.01	2	11	-1	153	461.505	7	↓ MOL2 SDF SMILES Flexibase

Analogs

2034893

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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)	3.45	8.97	-38.55	1	3	1	31	236.335	6	↓ MOL2 SDF SMILES Flexibase

61044

Analogs

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Popular Name: Antipyrine Antipyrine

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And 38 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)	1.40	5.88	-16.84	0	3	0	27	188.23	1	↓ MOL2 SDF SMILES Flexibase

3830511

Analogs

5163012

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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)	-0.37	7.01	-67.03	1	9	-1	129	422.464	8	↓ MOL2 SDF SMILES Flexibase

9073

Analogs

155525
1735106
2539817
27518486

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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)	2.89	5.76	-43.96	3	3	1	45	268.336	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	3.41	-8.79	2	3	0	44	267.328	0	↓ MOL2 SDF SMILES Flexibase

643070

Analogs

607861

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Prestwick Chemical
- 703

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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)	4.32	13.84	-54.83	1	4	1	31	378.54	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	11.93	-13.05	0	4	0	30	377.532	7	↓ MOL2 SDF SMILES Flexibase

607861

Analogs

643070

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Prestwick Chemical
- 703

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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)	4.32	13.78	-57.38	1	4	1	31	378.54	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	12.54	-13.67	0	4	0	30	377.532	7	↓ MOL2 SDF SMILES Flexibase

13748

Analogs

900630

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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)	1.03	2.82	-31.67	2	4	1	44	205.237	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.33	4.25	-10.67	2	4	0	44	204.229	1	↓ MOL2 SDF SMILES Flexibase

900630

Analogs

13748

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And 9 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)	1.03	2.82	-31.65	2	4	1	44	205.237	1	↓ MOL2 SDF SMILES Flexibase

3861742

Analogs

3977807
4245601
12406189
13704184

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Popular Name: Bucladesine Bucladesine

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And 10 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)	1.05	8.71	-54.69	1	13	-1	167	468.383	8	↓ MOL2 SDF SMILES Flexibase

3831157

Analogs

3977942
4245603

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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)	-0.95	-4.26	-114.85	2	15	-2	211	518.464	9	↓ MOL2 SDF SMILES Flexibase

3831159

Analogs

3977942
4245603

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Prestwick Chemical
- 819

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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	-5.79	-130.64	2	15	-2	211	518.464	9	↓ MOL2 SDF SMILES Flexibase

3977942

Analogs

4245603
3831159
3831157

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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	-4.36	-128.48	2	15	-2	211	518.464	9	↓ MOL2 SDF SMILES Flexibase

3782183

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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)	5.43	12.58	-52.21	1	6	-1	90	458.406	14	↓ MOL2 SDF SMILES Flexibase

3789437

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And 3 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)	5.43	12.64	-50.35	1	6	-1	90	458.406	14	↓ MOL2 SDF SMILES Flexibase

601274

Analogs

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Popular Name: Astemizole Astemizole

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And 20 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)	5.71	17.29	-53.86	2	5	1	44	459.589	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.71	17.71	-105.8	3	5	2	45	460.597	8	↓ MOL2 SDF SMILES Flexibase

2101

Analogs

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Popular Name: Sulfanilamide Sulfanilamide

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And 61 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)	-0.29	-2.67	-10.63	4	4	0	86	172.209	1	↓ MOL2 SDF SMILES Flexibase

1187

Analogs

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Popular Name: Clofibric acid Clofibric acid

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And 59 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)	2.73	6.68	-42.53	0	3	-1	49	213.64	3	↓ MOL2 SDF SMILES Flexibase

2037170

Analogs

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Popular Name: Althiazide Althiazide

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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)	1.10	-2.27	-17.08	4	7	0	118	383.904	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	-2.56	-44.98	3	7	-1	120	382.896	5	↓ MOL2 SDF SMILES Flexibase

2037169

Analogs

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Popular Name: Althiazide Althiazide

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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)	1.10	-2.26	-17.43	4	7	0	118	383.904	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	-2.57	-45.41	3	7	-1	120	382.896	5	↓ MOL2 SDF SMILES Flexibase

8673078

Analogs

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Popular Name: Amrinone Amrinone

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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)	0.45	1.27	-9.64	3	4	0	72	187.202	1	↓ MOL2 SDF SMILES Flexibase

135449

Analogs

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Popular Name: BOLDINE BOLDINE

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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	4.96	-48.42	3	5	1	63	328.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	2.61	-9.18	2	5	0	62	327.38	2	↓ MOL2 SDF SMILES Flexibase

135453

Analogs

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Popular Name: boldine boldine

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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	4.9	-49.13	3	5	1	63	328.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	2.55	-9.86	2	5	0	62	327.38	2	↓ MOL2 SDF SMILES Flexibase

3830261

Analogs

4097284
4534031
11616761
1530562

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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	4.35	-66.75	3	11	-1	151	460.492	5	↓ MOL2 SDF SMILES Flexibase

3830262

Analogs

4097284
4534031
11616761
1530562

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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	5.39	-68.67	3	11	-1	151	460.492	5	↓ MOL2 SDF SMILES Flexibase

3871358

Analogs

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Popular Name: acacetin acacetin

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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	3.27	-12.41	2	5	0	80	284.267	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.00	2.71	-24.13	2	5	0	80	284.267	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	3.56	-45.64	1	5	-1	83	283.259	2	↓ MOL2 SDF SMILES Flexibase

1530950

Analogs

1530951

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Popular Name: Carisoprodol Carisoprodol

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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)	4.18	1.01	-10.35	3	6	0	91	260.334	9	↓ MOL2 SDF SMILES Flexibase

1530951

Analogs

1530950

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Popular Name: Carisoprodol Carisoprodol

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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)	4.18	1.01	-10.4	3	6	0	91	260.334	9	↓ MOL2 SDF SMILES Flexibase

113378

Analogs

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Popular Name: Chloromycetin Chloromycetin

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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)	0.73	0.8	-13.48	3	7	0	115	323.132	6	↓ MOL2 SDF SMILES Flexibase

5762010

Analogs

38433618
38433619
39049543
39049545

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Popular Name: Dimethadione Dimethadione

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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	-0.76	-6.07	1	4	0	55	129.115	0	↓ MOL2 SDF SMILES Flexibase

3872055

Analogs

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Popular Name: Chlorothiazide Chlorothiazide

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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	-2.8	-27.91	3	7	0	119	295.729	1	↓ MOL2 SDF SMILES Flexibase

113404

Analogs

33753339

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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)	3.31	9.79	-40.83	1	2	1	17	275.803	5	↓ MOL2 SDF SMILES Flexibase

113410

Analogs

33753339

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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)	3.31	9.72	-41.24	1	2	1	17	275.803	5	↓ MOL2 SDF SMILES Flexibase

44027

Analogs

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Popular Name: Chlorpromazine Chlorpromazine

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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)	5.03	11.52	-43.38	1	2	1	9	319.881	4	↓ MOL2 SDF SMILES Flexibase

897320

Analogs

44672248

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Popular Name: Chlorzoxazone Chlorzoxazone

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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)	2.29	-0.12	-42.6	0	3	-1	49	168.559	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	2.51	-6.85	1	3	0	46	169.567	0	↓ MOL2 SDF SMILES Flexibase

3871709

Analogs

3978654
4046820
4104805
4104806
9231495

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Popular Name: erg- erg-

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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)	-0.90	-5.99	-18.41	5	9	0	146	328.273	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = prestwick
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 'prestwick' 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

//zinc12.docking.org/results/combination?catalog.name=prestwick&filter.purchasability=purchasable

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": "prestwick"        

    });
</script>