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KEYORGANICS-ZINC01388380

 MMsINC code: MMs02097900
Type: Neutral
Formula: C20H22F4N2OS
SMILES:   S(CC(O)CN1CCN(CC1)c1ccc(F)cc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H22F4N2OS/c21-16-4-6-17(7-5-16)26-10-8-25(9-11-26)13-18(27)14-28-19-3-1-2-15(12-19)20(22,23)24/h1-7,12,18,27H,8-11,13-14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.467 g/mol  logS: -5.32375  SlogP: 4.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284508  Sterimol/B1: 2.18571  Sterimol/B2: 2.89397  Sterimol/B3: 4.61872
  Sterimol/B4: 5.45576  Sterimol/L: 22.1475 
 
 Surface and Volume Properties
  Accessible surface: 656.839  Positive charged surface: 347.437  Negative charged surface: 309.402  Volume: 363.375
  Hydrophobic surface: 471.938  Hydrophilic surface: 184.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02097901
KEYORGANICS-ZINC01388380