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| SMILES: | S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C([O-])C(O)C1[O-] |
| InChI: | InChI=1/C18H32N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-22H,5-8H2,1-4H3,(H,19,25)/q-2/t9-,10-,11+,12-,13-,14+,15+,16+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.528 g/mol | logS: -2.26977 | SlogP: 0.0194 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.226977 | Sterimol/B1: 3.98746 | Sterimol/B2: 5.09139 | Sterimol/B3: 5.32833 | |||
| Sterimol/B4: 7.69685 | Sterimol/L: 15.1667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.553 | Positive charged surface: 418.297 | Negative charged surface: 210.256 | Volume: 379.25 | |||
| Hydrophobic surface: 435.558 | Hydrophilic surface: 192.995 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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