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| SMILES: | s1c2c(CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)c1ccccc1 |
| InChI: | InChI=1/C24H24N2O3S/c1-29-18-14-12-17(13-15-18)25-23(28)21-19-10-6-3-7-11-20(19)30-24(21)26-22(27)16-8-4-2-5-9-16/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3,(H,25,28)(H,26,27) |
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Potential Energy Epot(MMFF94)=130.865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.533 g/mol | logS: -6.94428 | SlogP: 5.53014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553606 | Sterimol/B1: 2.23759 | Sterimol/B2: 2.5567 | Sterimol/B3: 4.42369 | |||
| Sterimol/B4: 13.1232 | Sterimol/L: 15.9489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.414 | Positive charged surface: 433.427 | Negative charged surface: 254.987 | Volume: 398 | |||
| Hydrophobic surface: 615.004 | Hydrophilic surface: 73.41 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.