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| SMILES: | S(=O)(=O)(N(CC(=O)NCC1OCCC1)CC)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C19H24N2O4S/c1-2-21(14-19(22)20-13-17-8-5-11-25-17)26(23,24)18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3,(H,20,22)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.8456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.477 g/mol | logS: -4.37112 | SlogP: 2.1456 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492897 | Sterimol/B1: 2.45831 | Sterimol/B2: 2.52316 | Sterimol/B3: 5.60875 | |||
| Sterimol/B4: 7.06992 | Sterimol/L: 19.6558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.443 | Positive charged surface: 407.188 | Negative charged surface: 222.636 | Volume: 351.125 | |||
| Hydrophobic surface: 513.08 | Hydrophilic surface: 125.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.