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| SMILES: | S(=O)(=O)(NCC1OC2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3)C2(CO1)C)C) C |
| InChI: | InChI=1/C25H38N2O6S/c1-24-12-11-21-25(2,16-32-23(33-21)15-27-34(3,30)31)20(24)10-9-19(28)18(24)13-22(29)26-14-17-7-5-4-6-8-17/h4-8,18-21,23,27-28H,9-16H2,1-3H3,(H,26,29)/t18-,19-,20+,21-,23-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.653 g/mol | logS: -3.46077 | SlogP: 2.4435 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457477 | Sterimol/B1: 2.14909 | Sterimol/B2: 5.12578 | Sterimol/B3: 5.14647 | |||
| Sterimol/B4: 5.52019 | Sterimol/L: 23.0863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.89 | Positive charged surface: 497.54 | Negative charged surface: 267.349 | Volume: 462.125 | |||
| Hydrophobic surface: 562.345 | Hydrophilic surface: 202.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.