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COMGENEX-ZINC04513978

 MMsINC code: MMs01143960
Type: Neutral
Formula: C22H23FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)c1ccccc1)Cc1ccc(F)cc1
InChI:   InChI=1/C22H23FN4OS/c23-19-8-6-16(7-9-19)14-20-25-22(29-26-20)27-12-10-17(11-13-27)15-24-21(28)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,24,28)

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Potential Energy
Epot(MMFF94)=112.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.74941  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322704  Sterimol/B1: 2.99498  Sterimol/B2: 3.19447  Sterimol/B3: 3.83975
  Sterimol/B4: 8.4646  Sterimol/L: 19.4723 
 
 Surface and Volume Properties
  Accessible surface: 694.093  Positive charged surface: 442.212  Negative charged surface: 251.881  Volume: 386.5
  Hydrophobic surface: 607.595  Hydrophilic surface: 86.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.