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| SMILES: | SCC(NC(=O)C(NC(=O)c1ccccc1C)C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C16H22N2O4S/c1-9(2)13(15(20)17-12(8-23)16(21)22)18-14(19)11-7-5-4-6-10(11)3/h4-7,9,12-13,23H,8H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.6196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.42 g/mol | logS: -4.153 | SlogP: -0.08608 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.177881 | Sterimol/B1: 2.59205 | Sterimol/B2: 3.01375 | Sterimol/B3: 6.53319 | |||
| Sterimol/B4: 7.05794 | Sterimol/L: 15.4444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.258 | Positive charged surface: 300.926 | Negative charged surface: 274.332 | Volume: 320 | |||
| Hydrophobic surface: 355.821 | Hydrophilic surface: 219.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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