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COMGENEX-ZINC04346267

 MMsINC code: MMs01131590
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(Cc1ccc(OC)cc1)c1nnc(n1CC=C)-c1ccccc1F
InChI:   InChI=1/C19H18FN3OS/c1-3-12-23-18(16-6-4-5-7-17(16)20)21-22-19(23)25-13-14-8-10-15(24-2)11-9-14/h3-11H,1,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=73.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -6.79568  SlogP: 5.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539328  Sterimol/B1: 3.57335  Sterimol/B2: 4.17785  Sterimol/B3: 4.40201
  Sterimol/B4: 4.6884  Sterimol/L: 20.1297 
 
 Surface and Volume Properties
  Accessible surface: 621.025  Positive charged surface: 361.652  Negative charged surface: 259.373  Volume: 335.875
  Hydrophobic surface: 491.689  Hydrophilic surface: 129.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.