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| SMILES: | SC1CC(OC1COP(=O)([O-])[O-])N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/p-2/t6-,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-20.8708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.261 g/mol | logS: -1.41453 | SlogP: -2.3695 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.078792 | Sterimol/B1: 2.81152 | Sterimol/B2: 3.3803 | Sterimol/B3: 3.47423 | |||
| Sterimol/B4: 7.63371 | Sterimol/L: 12.9907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.449 | Positive charged surface: 232.071 | Negative charged surface: 264.378 | Volume: 258.25 | |||
| Hydrophobic surface: 206.365 | Hydrophilic surface: 290.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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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