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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=102.961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.395 g/mol | logS: -3.54787 | SlogP: -1.97663 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769241 | Sterimol/B1: 2.86507 | Sterimol/B2: 4.0622 | Sterimol/B3: 4.98209 | |||
| Sterimol/B4: 5.89937 | Sterimol/L: 17.0652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.054 | Positive charged surface: 293.6 | Negative charged surface: 276.455 | Volume: 314 | |||
| Hydrophobic surface: 327.897 | Hydrophilic surface: 242.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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