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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N)(C)C |
| InChI: | InChI=1/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)/p-1/t5-,6-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.5641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.359 g/mol | logS: -2.25647 | SlogP: -1.9793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141155 | Sterimol/B1: 2.63029 | Sterimol/B2: 3.05396 | Sterimol/B3: 4.78022 | |||
| Sterimol/B4: 5.78296 | Sterimol/L: 13.0439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.27 | Positive charged surface: 241.096 | Negative charged surface: 209.507 | Volume: 268.25 | |||
| Hydrophobic surface: 217.779 | Hydrophilic surface: 269.491 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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