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| SMILES: | S(=O)(=O)(NC(CCC(=O)NC)C(=O)[O-])c1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C14H19N3O6S/c1-9(18)16-10-3-5-11(6-4-10)24(22,23)17-12(14(20)21)7-8-13(19)15-2/h3-6,12,17H,7-8H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.4869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.379 g/mol | logS: -1.94486 | SlogP: -1.432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108626 | Sterimol/B1: 3.52624 | Sterimol/B2: 3.974 | Sterimol/B3: 4.71678 | |||
| Sterimol/B4: 6.59049 | Sterimol/L: 15.3838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.263 | Positive charged surface: 319.763 | Negative charged surface: 245.5 | Volume: 309.375 | |||
| Hydrophobic surface: 322.66 | Hydrophilic surface: 242.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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