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| SMILES: | S(=O)(=O)(NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])Cc1ccccc1 |
| InChI: | InChI=1/C19H30N2O5S/c1-13(2)10-16(18(22)20-17(19(23)24)11-14(3)4)21-27(25,26)12-15-8-6-5-7-9-15/h5-9,13-14,16-17,21H,10-12H2,1-4H3,(H,20,22)(H,23,24)/p-1/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.6935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.516 g/mol | logS: -4.7146 | SlogP: 1.0679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152362 | Sterimol/B1: 3.21917 | Sterimol/B2: 3.64567 | Sterimol/B3: 5.71109 | |||
| Sterimol/B4: 9.32378 | Sterimol/L: 15.4132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.084 | Positive charged surface: 397.75 | Negative charged surface: 277.334 | Volume: 384.5 | |||
| Hydrophobic surface: 447.493 | Hydrophilic surface: 227.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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