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| SMILES: | S1CC(NC1C(NC(=O)Cc1ccccc1)C(OCC)=O)C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O5S/c1-2-23-16(22)13(14-17-11(9-24-14)15(20)21)18-12(19)8-10-6-4-3-5-7-10/h3-7,11,13-14,17H,2,8-9H2,1H3,(H,18,19)(H,20,21)/p-1/t11-,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.3609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.403 g/mol | logS: -3.37254 | SlogP: -0.94203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0897033 | Sterimol/B1: 2.54297 | Sterimol/B2: 2.76426 | Sterimol/B3: 4.65896 | |||
| Sterimol/B4: 11.2025 | Sterimol/L: 15.8099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.319 | Positive charged surface: 357.751 | Negative charged surface: 254.567 | Volume: 318.625 | |||
| Hydrophobic surface: 405.244 | Hydrophilic surface: 207.075 | |||||
| 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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