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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C20H25N3O5S/c1-27-18-8-7-17(11-19(18)28-2)29(25,26)23-10-4-6-16(14-23)20(24)22-13-15-5-3-9-21-12-15/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,22,24)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.502 g/mol | logS: -2.39039 | SlogP: 2.0823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140205 | Sterimol/B1: 2.40829 | Sterimol/B2: 4.36334 | Sterimol/B3: 5.2672 | |||
| Sterimol/B4: 10.0113 | Sterimol/L: 16.4794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.394 | Positive charged surface: 499.639 | Negative charged surface: 186.755 | Volume: 382.25 | |||
| Hydrophobic surface: 551.934 | Hydrophilic surface: 134.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.