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| SMILES: | SCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.3558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.447 g/mol | logS: -4.56922 | SlogP: -0.07553 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.102138 | Sterimol/B1: 2.31847 | Sterimol/B2: 5.69005 | Sterimol/B3: 5.81394 | |||
| Sterimol/B4: 5.82981 | Sterimol/L: 15.0281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.91 | Positive charged surface: 355.43 | Negative charged surface: 253.48 | Volume: 338.25 | |||
| Hydrophobic surface: 399.688 | Hydrophilic surface: 209.222 | |||||
| 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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