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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1cc(OC)ccc1OC |
| InChI: | InChI=1/C20H25N3O5S/c1-27-17-7-8-18(28-2)19(11-17)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)=61.4942 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: 0.162832 | Sterimol/B1: 2.38558 | Sterimol/B2: 4.49701 | Sterimol/B3: 4.97542 | |||
| Sterimol/B4: 9.93916 | Sterimol/L: 15.838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.891 | Positive charged surface: 485.821 | Negative charged surface: 184.07 | Volume: 382.75 | |||
| Hydrophobic surface: 542.328 | Hydrophilic surface: 127.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.