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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)c1ccccc1)C(OCC)=O)C(=O)[O-] |
| InChI: | InChI=1/C17H22N2O5S/c1-4-24-16(23)11(18-13(20)10-8-6-5-7-9-10)14-19-12(15(21)22)17(2,3)25-14/h5-9,11-12,14,19H,4H2,1-3H3,(H,18,20)(H,21,22)/p-1/t11-,12+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.6742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.43 g/mol | logS: -3.96549 | SlogP: -0.0923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067237 | Sterimol/B1: 2.2491 | Sterimol/B2: 3.22912 | Sterimol/B3: 3.74207 | |||
| Sterimol/B4: 10.6247 | Sterimol/L: 15.5089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.177 | Positive charged surface: 337.681 | Negative charged surface: 260.496 | Volume: 336.375 | |||
| Hydrophobic surface: 388.675 | Hydrophilic surface: 209.502 | |||||
| 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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