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| SMILES: | S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NC1CCCc2c1cccc2)=O |
| InChI: | InChI=1/C24H30N2O5S/c1-4-26(5-2)32(29,30)22-15-19(14-13-17(22)3)24(28)31-16-23(27)25-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,13-15,21H,4-5,8,10,12,16H2,1-3H3,(H,25,27)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.579 g/mol | logS: -5.33639 | SlogP: 3.47159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727146 | Sterimol/B1: 2.57147 | Sterimol/B2: 4.19101 | Sterimol/B3: 6.42396 | |||
| Sterimol/B4: 6.48316 | Sterimol/L: 19.7441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.213 | Positive charged surface: 477.725 | Negative charged surface: 273.489 | Volume: 431.375 | |||
| Hydrophobic surface: 595.895 | Hydrophilic surface: 155.318 | |||||
| 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.