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| SMILES: | S(=O)(=O)(N(CCC(=O)NCCCCCC)C(O)=O)c1ccc(NC(=O)c2ccccc2)cc1 |
| InChI: | InChI=1/C23H29N3O6S/c1-2-3-4-8-16-24-21(27)15-17-26(23(29)30)33(31,32)20-13-11-19(12-14-20)25-22(28)18-9-6-5-7-10-18/h5-7,9-14H,2-4,8,15-17H2,1H3,(H,24,27)(H,25,28)(H,29,30) |
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Potential Energy Epot(MMFF94)=31.9695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.566 g/mol | logS: -5.46768 | SlogP: 3.6942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336 | Sterimol/B1: 3.32309 | Sterimol/B2: 4.03998 | Sterimol/B3: 4.20541 | |||
| Sterimol/B4: 11.2404 | Sterimol/L: 21.2784 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.588 | Positive charged surface: 476.478 | Negative charged surface: 315.11 | Volume: 437.25 | |||
| Hydrophobic surface: 554.547 | Hydrophilic surface: 237.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.