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| SMILES: | S(CC(=O)NC1CCC(CC1)C)C1CC2(Oc3c1cc(OCC)cc3)CCCC2 |
| InChI: | InChI=1/C24H35NO3S/c1-3-27-19-10-11-21-20(14-19)22(15-24(28-21)12-4-5-13-24)29-16-23(26)25-18-8-6-17(2)7-9-18/h10-11,14,17-18,22H,3-9,12-13,15-16H2,1-2H3,(H,25,26)/t17-,18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.4406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.614 g/mol | logS: -6.24375 | SlogP: 5.7453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034737 | Sterimol/B1: 2.07004 | Sterimol/B2: 3.48135 | Sterimol/B3: 3.61337 | |||
| Sterimol/B4: 13.314 | Sterimol/L: 18.9014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.679 | Positive charged surface: 545.912 | Negative charged surface: 201.767 | Volume: 423.75 | |||
| Hydrophobic surface: 627.882 | Hydrophilic surface: 119.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.