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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccccc2C(CC)C)=O)c(cc1)C |
| InChI: | InChI=1/C25H32N2O5S/c1-4-18(2)21-10-6-7-11-23(21)26-24(28)17-32-25(29)22-16-20(13-12-19(22)3)33(30,31)27-14-8-5-9-15-27/h6-7,10-13,16,18H,4-5,8-9,14-15,17H2,1-3H3,(H,26,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.606 g/mol | logS: -6.6108 | SlogP: 4.47862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333148 | Sterimol/B1: 2.68505 | Sterimol/B2: 4.96328 | Sterimol/B3: 5.70569 | |||
| Sterimol/B4: 7.45365 | Sterimol/L: 20.0726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.555 | Positive charged surface: 511.618 | Negative charged surface: 273.937 | Volume: 451.25 | |||
| Hydrophobic surface: 630.672 | Hydrophilic surface: 154.883 | |||||
| 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.