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| SMILES: | SC(O)C(NC(=O)C(NC(=O)C)C(C)C)CC(=O)[O-] |
| InChI: | InChI=1/C11H20N2O5S/c1-5(2)9(12-6(3)14)10(17)13-7(11(18)19)4-8(15)16/h5,7,9,11,18-19H,4H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)/p-1/t7-,9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=15.0931 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.348 g/mol | logS: -1.47865 | SlogP: -1.9799 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.23071 | Sterimol/B1: 2.4913 | Sterimol/B2: 4.42022 | Sterimol/B3: 4.4689 | |||
| Sterimol/B4: 6.60588 | Sterimol/L: 13.4278 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.422 | Positive charged surface: 275.966 | Negative charged surface: 221.457 | Volume: 262 | |||
| Hydrophobic surface: 230.515 | Hydrophilic surface: 266.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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