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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1OCCCc2c1cc(cc2)C |
| InChI: | InChI=1/C20H24N2O5S/c1-10-6-7-11-5-4-8-27-14(12(11)9-10)16(23)21-13-17(24)22-15(19(25)26)20(2,3)28-18(13)22/h6-7,9,13-15,18H,4-5,8H2,1-3H3,(H,21,23)(H,25,26)/t13-,14-,15+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=163.813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.487 g/mol | logS: -4.42034 | SlogP: 1.72609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167332 | Sterimol/B1: 2.30181 | Sterimol/B2: 3.3824 | Sterimol/B3: 5.40618 | |||
| Sterimol/B4: 8.39297 | Sterimol/L: 14.8349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.954 | Positive charged surface: 348.855 | Negative charged surface: 240.378 | Volume: 363 | |||
| Hydrophobic surface: 410.648 | Hydrophilic surface: 212.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
