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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)COc1ccccc1)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/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)=110.109 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.394 g/mol | logS: -3.56322 | SlogP: -2.1403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665224 | Sterimol/B1: 3.43494 | Sterimol/B2: 4.74499 | Sterimol/B3: 4.89668 | |||
| Sterimol/B4: 5.30247 | Sterimol/L: 17.7327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.588 | Positive charged surface: 301.341 | Negative charged surface: 294.248 | Volume: 324 | |||
| Hydrophobic surface: 339.897 | Hydrophilic surface: 255.691 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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