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| SMILES: | SCC(NC(=O)CCNC(=O)C(O)C(COP(=O)([O-])[O-])(C)C)C(=O)[O-] |
| InChI: | InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.2586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.337 g/mol | logS: -1.1932 | SlogP: -5.1806 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.101639 | Sterimol/B1: 3.30786 | Sterimol/B2: 3.82009 | Sterimol/B3: 4.99553 | |||
| Sterimol/B4: 6.83163 | Sterimol/L: 16.1331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.991 | Positive charged surface: 283.871 | Negative charged surface: 333.12 | Volume: 325.25 | |||
| Hydrophobic surface: 210.387 | Hydrophilic surface: 406.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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