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| SMILES: | S(CC(=O)NC1CC(N(CC1)C(=O)CCC(=O)[O-])C(=O)NC(C(C)C)C(OC)=O)C |
| InChI: | InChI=1/C19H31N3O7S/c1-11(2)17(19(28)29-3)21-18(27)13-9-12(20-14(23)10-30-4)7-8-22(13)15(24)5-6-16(25)26/h11-13,17H,5-10H2,1-4H3,(H,20,23)(H,21,27)(H,25,26)/p-1/t12-,13-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.2512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.529 g/mol | logS: -2.70557 | SlogP: -1.3309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134756 | Sterimol/B1: 1.969 | Sterimol/B2: 4.69854 | Sterimol/B3: 7.45024 | |||
| Sterimol/B4: 9.12302 | Sterimol/L: 18.8429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.084 | Positive charged surface: 471.973 | Negative charged surface: 263.111 | Volume: 413.125 | |||
| Hydrophobic surface: 466.464 | Hydrophilic surface: 268.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 0 | ||||
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