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| SMILES: | S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCCCc1ccccc1)=O |
| InChI: | InChI=1/C25H26N2O5S/c1-27(22-14-6-3-7-15-22)33(30,31)23-16-8-13-21(18-23)25(29)32-19-24(28)26-17-9-12-20-10-4-2-5-11-20/h2-8,10-11,13-16,18H,9,12,17,19H2,1H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=93.4992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.558 g/mol | logS: -5.70774 | SlogP: 3.41747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0309116 | Sterimol/B1: 2.11384 | Sterimol/B2: 3.86444 | Sterimol/B3: 4.53582 | |||
| Sterimol/B4: 7.40803 | Sterimol/L: 25.6692 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.833 | Positive charged surface: 466.238 | Negative charged surface: 327.594 | Volume: 437.125 | |||
| Hydrophobic surface: 648.442 | Hydrophilic surface: 145.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.