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| SMILES: | S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(C)C)C2OC1)c1cc2c(cc1)c ccc2 |
| InChI: | InChI=1/C26H28N2O6S/c1-16(2)17-7-10-20(11-8-17)27-26(29)34-23-15-33-24-22(14-32-25(23)24)28-35(30,31)21-12-9-18-5-3-4-6-19(18)13-21/h3-13,16,22-25,28H,14-15H2,1-2H3,(H,27,29)/t22-,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.584 g/mol | logS: -7.26131 | SlogP: 4.025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475546 | Sterimol/B1: 3.44015 | Sterimol/B2: 4.71507 | Sterimol/B3: 4.76132 | |||
| Sterimol/B4: 7.50367 | Sterimol/L: 21.1895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.965 | Positive charged surface: 493.764 | Negative charged surface: 291.933 | Volume: 454 | |||
| Hydrophobic surface: 605.25 | Hydrophilic surface: 188.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.