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| SMILES: | S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(ccc1)C)c1ccccc1 |
| InChI: | InChI=1/C20H24N2O4S/c1-16-7-5-8-17(13-16)22(27(24,25)19-10-3-2-4-11-19)15-20(23)21-14-18-9-6-12-26-18/h2-5,7-8,10-11,13,18H,6,9,12,14-15H2,1H3,(H,21,23)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.5855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.488 g/mol | logS: -4.46381 | SlogP: 2.48552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513422 | Sterimol/B1: 2.17029 | Sterimol/B2: 2.19865 | Sterimol/B3: 5.0251 | |||
| Sterimol/B4: 10.9247 | Sterimol/L: 17.3765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.217 | Positive charged surface: 408.533 | Negative charged surface: 246.684 | Volume: 365.375 | |||
| Hydrophobic surface: 559.225 | Hydrophilic surface: 95.992 | |||||
| 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.