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| SMILES: | s1cccc1CC(=O)NC1C=C(CC(O)C1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C15H19N3O5S/c16-12(20)7-17-15(23)8-4-10(14(22)11(19)5-8)18-13(21)6-9-2-1-3-24-9/h1-4,10-11,14,19,22H,5-7H2,(H2,16,20)(H,17,23)(H,18,21)/t10-,11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.5368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.399 g/mol | logS: -1.99137 | SlogP: -1.57123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0489103 | Sterimol/B1: 2.55804 | Sterimol/B2: 3.23071 | Sterimol/B3: 3.54075 | |||
| Sterimol/B4: 8.63764 | Sterimol/L: 18.3018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.677 | Positive charged surface: 373.41 | Negative charged surface: 228.267 | Volume: 309 | |||
| Hydrophobic surface: 321.611 | Hydrophilic surface: 280.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.