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| SMILES: | Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(OCC(=O)NCCC=1CCCCC=1)=O |
| InChI: | InChI=1/C24H27ClN2O5S/c25-21-12-11-20(15-22(21)33(30,31)27-16-19-9-5-2-6-10-19)24(29)32-17-23(28)26-14-13-18-7-3-1-4-8-18/h2,5-7,9-12,15,27H,1,3-4,8,13-14,16-17H2,(H,26,28) |
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Potential Energy Epot(MMFF94)=77.0833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.008 g/mol | logS: -6.2467 | SlogP: 4.2484 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0275125 | Sterimol/B1: 2.92315 | Sterimol/B2: 3.03137 | Sterimol/B3: 5.10342 | |||
| Sterimol/B4: 7.22543 | Sterimol/L: 25.6175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.02 | Positive charged surface: 466.486 | Negative charged surface: 341.534 | Volume: 444.125 | |||
| Hydrophobic surface: 621.256 | Hydrophilic surface: 186.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.