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| SMILES: | S(=O)(=O)(N(CC(=O)NCCCc1ccccc1)c1ccccc1OC)\C=C\c1ccccc1 |
| InChI: | InChI=1/C26H28N2O4S/c1-32-25-17-9-8-16-24(25)28(33(30,31)20-18-23-13-6-3-7-14-23)21-26(29)27-19-10-15-22-11-4-2-5-12-22/h2-9,11-14,16-18,20H,10,15,19,21H2,1H3,(H,27,29)/b20-18+ |
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Potential Energy Epot(MMFF94)=119.297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.586 g/mol | logS: -5.593 | SlogP: 4.25127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623643 | Sterimol/B1: 2.35261 | Sterimol/B2: 2.62808 | Sterimol/B3: 6.17604 | |||
| Sterimol/B4: 11.688 | Sterimol/L: 20.6766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.673 | Positive charged surface: 490.463 | Negative charged surface: 309.211 | Volume: 447.625 | |||
| Hydrophobic surface: 719.005 | Hydrophilic surface: 80.668 | |||||
| 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.