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COMGENEX-ZINC06773696

 MMsINC code: MMs01205642
Type: Neutral
Formula: C18H19FN4O2S
SMILES:   S(=O)(=O)(NCCNc1nc(nc2c1cccc2)-c1ccc(F)cc1)CC
InChI:   InChI=1/C18H19FN4O2S/c1-2-26(24,25)21-12-11-20-18-15-5-3-4-6-16(15)22-17(23-18)13-7-9-14(19)10-8-13/h3-10,21H,2,11-12H2,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=44.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.35845  SlogP: 2.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166224  Sterimol/B1: 2.73867  Sterimol/B2: 4.05069  Sterimol/B3: 6.2944
  Sterimol/B4: 7.34445  Sterimol/L: 17.579 
 
 Surface and Volume Properties
  Accessible surface: 640.725  Positive charged surface: 345.663  Negative charged surface: 282.851  Volume: 336
  Hydrophobic surface: 487.792  Hydrophilic surface: 152.933
 
 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.