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| SMILES: | S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC1OCCC1)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C23H30N2O6S/c1-29-21-11-10-20(15-22(21)30-2)32(27,28)25(13-12-18-7-4-3-5-8-18)17-23(26)24-16-19-9-6-14-31-19/h3-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1-2H3,(H,24,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.914 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.567 g/mol | logS: -4.09616 | SlogP: 2.23237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110766 | Sterimol/B1: 2.29326 | Sterimol/B2: 3.07154 | Sterimol/B3: 5.97819 | |||
| Sterimol/B4: 11.4182 | Sterimol/L: 17.6947 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.374 | Positive charged surface: 552.795 | Negative charged surface: 215.579 | Volume: 434.875 | |||
| Hydrophobic surface: 661.105 | Hydrophilic surface: 107.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.