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| SMILES: | S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)NCC |
| InChI: | InChI=1/C22H27N3O4S/c1-2-23-22(27)19-12-5-6-13-20(19)24-21(26)17-10-9-11-18(16-17)30(28,29)25-14-7-3-4-8-15-25/h5-6,9-13,16H,2-4,7-8,14-15H2,1H3,(H,23,27)(H,24,26) |
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Potential Energy Epot(MMFF94)=86.8072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.541 g/mol | logS: -4.69769 | SlogP: 3.2533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0227481 | Sterimol/B1: 2.92021 | Sterimol/B2: 3.61239 | Sterimol/B3: 3.71732 | |||
| Sterimol/B4: 8.31517 | Sterimol/L: 20.4495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.556 | Positive charged surface: 444.853 | Negative charged surface: 254.703 | Volume: 399.875 | |||
| Hydrophobic surface: 567.418 | Hydrophilic surface: 132.138 | |||||
| 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.