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| SMILES: | S(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)CC(=O)[O-] |
| InChI: | InChI=1/C17H27N3O7S/c1-8(2)3-11(16(18)26)20-17(27)9-4-10(15(25)12(21)5-9)19-13(22)6-28-7-14(23)24/h4,8,10-12,15,21,25H,3,5-7H2,1-2H3,(H2,18,26)(H,19,22)(H,20,27)(H,23,24)/p-1/t10-,11-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.475 g/mol | logS: -3.16292 | SlogP: -2.9776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121614 | Sterimol/B1: 2.109 | Sterimol/B2: 3.28971 | Sterimol/B3: 6.87976 | |||
| Sterimol/B4: 7.36016 | Sterimol/L: 19.1353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.687 | Positive charged surface: 405.249 | Negative charged surface: 285.438 | Volume: 371.625 | |||
| Hydrophobic surface: 293.073 | Hydrophilic surface: 397.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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: 0 | ||||
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