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| SMILES: | S(=O)(=O)(N)c1cc(C(=O)NCC2N(CCC2)Cc2ccc(F)cc2)c(OC)cc1 |
| InChI: | InChI=1/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.6124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.493 g/mol | logS: -4.32115 | SlogP: 2.1425 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193163 | Sterimol/B1: 2.74356 | Sterimol/B2: 2.75322 | Sterimol/B3: 6.98415 | |||
| Sterimol/B4: 8.67643 | Sterimol/L: 14.3286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.688 | Positive charged surface: 426.626 | Negative charged surface: 227.062 | Volume: 375.25 | |||
| Hydrophobic surface: 492.256 | Hydrophilic surface: 161.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules
