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| SMILES: | Clc1cc2nc(ccc2cc1)\C=C\c1cc(ccc1)C(SCC1(CC1)CC(=O)[O-])CCc1c cccc1C(O)(C)C |
| InChI: | InChI=1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m0/s1 |
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Potential Energy Epot(MMFF94)=125.551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 585.188 g/mol | logS: -9.17141 | SlogP: 8.02027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1332 | Sterimol/B1: 3.79197 | Sterimol/B2: 4.25362 | Sterimol/B3: 6.49755 | |||
| Sterimol/B4: 11.4471 | Sterimol/L: 19.1412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 941.545 | Positive charged surface: 509.827 | Negative charged surface: 426.291 | Volume: 577.25 | |||
| Hydrophobic surface: 751.633 | Hydrophilic surface: 189.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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