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| SMILES: | S(=O)(=O)(NCC(=O)N(Cc1occc1)C(CCC)C(=O)NCC1OCCC1)c1ccc(F)cc1 |
| InChI: | InChI=1/C23H30FN3O6S/c1-2-5-21(23(29)25-14-18-6-3-12-32-18)27(16-19-7-4-13-33-19)22(28)15-26-34(30,31)20-10-8-17(24)9-11-20/h4,7-11,13,18,21,26H,2-3,5-6,12,14-16H2,1H3,(H,25,29)/t18-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.949 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.572 g/mol | logS: -5.01568 | SlogP: 2.4561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0718089 | Sterimol/B1: 2.42585 | Sterimol/B2: 2.54295 | Sterimol/B3: 5.75112 | |||
| Sterimol/B4: 9.10599 | Sterimol/L: 20.4534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.956 | Positive charged surface: 452.527 | Negative charged surface: 296.429 | Volume: 447.25 | |||
| Hydrophobic surface: 572.051 | Hydrophilic surface: 176.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.