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COMGENEX-ZINC06775329

 MMsINC code: MMs01207477
Type: Neutral
Formula: C18H19FN4O2S
SMILES:   S(=O)(=O)(NCCNc1nc(nc2c1cccc2)CC)c1ccc(F)cc1
InChI:   InChI=1/C18H19FN4O2S/c1-2-17-22-16-6-4-3-5-15(16)18(23-17)20-11-12-21-26(24,25)14-9-7-13(19)8-10-14/h3-10,21H,2,11-12H2,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=40.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.3635  SlogP: 2.72167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491603  Sterimol/B1: 2.47123  Sterimol/B2: 4.06459  Sterimol/B3: 4.08477
  Sterimol/B4: 9.2896  Sterimol/L: 16.3182 
 
 Surface and Volume Properties
  Accessible surface: 637.653  Positive charged surface: 357.197  Negative charged surface: 275.278  Volume: 335.875
  Hydrophobic surface: 488.218  Hydrophilic surface: 149.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.