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| SMILES: | s1c2c(CCCC2)c(C(=O)Nc2ccccc2C)c1NC(=O)Cc1ccc(OC)cc1 |
| InChI: | InChI=1/C25H26N2O3S/c1-16-7-3-5-9-20(16)26-24(29)23-19-8-4-6-10-21(19)31-25(23)27-22(28)15-17-11-13-18(30-2)14-12-17/h3,5,7,9,11-14H,4,6,8,10,15H2,1-2H3,(H,26,29)(H,27,28) |
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Potential Energy Epot(MMFF94)=121.488 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.56 g/mol | logS: -6.651 | SlogP: 5.37733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679255 | Sterimol/B1: 2.29591 | Sterimol/B2: 4.99112 | Sterimol/B3: 5.98648 | |||
| Sterimol/B4: 9.36773 | Sterimol/L: 18.9358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.343 | Positive charged surface: 490.412 | Negative charged surface: 248.931 | Volume: 418.75 | |||
| Hydrophobic surface: 674.851 | Hydrophilic surface: 64.492 | |||||
| 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.