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| SMILES: | S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CC23CC4CC(C2)CC(C3)C4)ccc1 |
| InChI: | InChI=1/C22H32N2O3S/c1-3-24(4-2)28(26,27)20-7-5-6-19(11-20)23-21(25)15-22-12-16-8-17(13-22)10-18(9-16)14-22/h5-7,11,16-18H,3-4,8-10,12-15H2,1-2H3,(H,23,25)/t16-,17+,18-,22- |
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Potential Energy Epot(MMFF94)=78.7606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.575 g/mol | logS: -6.69494 | SlogP: 4.2621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0804992 | Sterimol/B1: 2.49771 | Sterimol/B2: 4.07017 | Sterimol/B3: 4.28177 | |||
| Sterimol/B4: 7.24602 | Sterimol/L: 18.1664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.695 | Positive charged surface: 459.25 | Negative charged surface: 192.444 | Volume: 389.75 | |||
| Hydrophobic surface: 529.469 | Hydrophilic surface: 122.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.