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| SMILES: | S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C18H24N2O7S/c1-28-10-9-14(17(24)25)19-16(23)13(7-8-15(21)22)20-18(26)27-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/p-2/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.6381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.447 g/mol | logS: -3.57032 | SlogP: -0.9343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649068 | Sterimol/B1: 2.51052 | Sterimol/B2: 3.56231 | Sterimol/B3: 3.71146 | |||
| Sterimol/B4: 13.1769 | Sterimol/L: 17.4912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715 | Positive charged surface: 378.714 | Negative charged surface: 336.286 | Volume: 370.25 | |||
| Hydrophobic surface: 421.388 | Hydrophilic surface: 293.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| 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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