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| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCc2c1cccc2)c1cc(C)c(cc1)C |
| InChI: | InChI=1/C24H31N3O3S/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.596 g/mol | logS: -5.13434 | SlogP: 2.89901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601886 | Sterimol/B1: 2.33188 | Sterimol/B2: 3.79575 | Sterimol/B3: 6.35561 | |||
| Sterimol/B4: 6.42367 | Sterimol/L: 20.0908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.736 | Positive charged surface: 476.194 | Negative charged surface: 246.541 | Volume: 423.25 | |||
| Hydrophobic surface: 632.559 | Hydrophilic surface: 90.177 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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