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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)\C=C(/O)\C |
| InChI: | InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,15H,1-3H3,(H,13,16)(H,18,19)/p-1/b5-4-/t7-,8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.4212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.327 g/mol | logS: -2.09795 | SlogP: -1.2548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849007 | Sterimol/B1: 3.92787 | Sterimol/B2: 3.94508 | Sterimol/B3: 4.26752 | |||
| Sterimol/B4: 5.26137 | Sterimol/L: 15.3134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.329 | Positive charged surface: 240.894 | Negative charged surface: 241.182 | Volume: 260 | |||
| Hydrophobic surface: 236.567 | Hydrophilic surface: 270.762 | |||||
| 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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