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| SMILES: | S(Cc1ccc(OC)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O -] |
| InChI: | InChI=1/C18H25N3O7S/c1-28-12-4-2-11(3-5-12)9-29-10-14(17(25)20-8-16(23)24)21-15(22)7-6-13(19)18(26)27/h2-5,13-14H,6-10,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.1542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.47 g/mol | logS: -3.00908 | SlogP: -3.3137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0588516 | Sterimol/B1: 3.27836 | Sterimol/B2: 4.10699 | Sterimol/B3: 4.30654 | |||
| Sterimol/B4: 11.673 | Sterimol/L: 18.7942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.189 | Positive charged surface: 462.156 | Negative charged surface: 285.033 | Volume: 379.125 | |||
| Hydrophobic surface: 398.583 | Hydrophilic surface: 348.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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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