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| SMILES: | s1c(cc(NC(=O)CNC2CCCCCCC2)c1C(OCC)=O)-c1ccccc1 |
| InChI: | InChI=1/C23H30N2O3S/c1-2-28-23(27)22-19(15-20(29-22)17-11-7-6-8-12-17)25-21(26)16-24-18-13-9-4-3-5-10-14-18/h6-8,11-12,15,18,24H,2-5,9-10,13-14,16H2,1H3,(H,25,26) |
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Potential Energy Epot(MMFF94)=146.348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.57 g/mol | logS: -6.76628 | SlogP: 5.2328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372351 | Sterimol/B1: 2.56368 | Sterimol/B2: 3.71177 | Sterimol/B3: 4.1617 | |||
| Sterimol/B4: 12.9901 | Sterimol/L: 18.1918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.805 | Positive charged surface: 477.243 | Negative charged surface: 260.561 | Volume: 404.875 | |||
| Hydrophobic surface: 634.641 | Hydrophilic surface: 103.164 | |||||
| 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: 0 | ||||
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