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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(OCC)C |
| InChI: | InChI=1/C13H20N2O5S/c1-5-20-6(2)9(16)14-7-10(17)15-8(12(18)19)13(3,4)21-11(7)15/h6-8,11H,5H2,1-4H3,(H,14,16)(H,18,19)/p-1/t6-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.4604 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.37 g/mol | logS: -2.70775 | SlogP: -1.2916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137903 | Sterimol/B1: 3.20322 | Sterimol/B2: 3.56491 | Sterimol/B3: 5.10859 | |||
| Sterimol/B4: 5.68243 | Sterimol/L: 14.5048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.078 | Positive charged surface: 288.121 | Negative charged surface: 217.559 | Volume: 286.625 | |||
| Hydrophobic surface: 289.345 | Hydrophilic surface: 252.733 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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