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PUBCHEM-ZINC04357256

 MMsINC code: MMs03116306
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18FN3OS/c1-3-12-23-18(15-6-10-17(24-2)11-7-15)21-22-19(23)25-13-14-4-8-16(20)9-5-14/h3-11H,1,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=82.3911 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: 0.0320665  Sterimol/B1: 3.0399  Sterimol/B2: 3.54043  Sterimol/B3: 3.56752
  Sterimol/B4: 6.80044  Sterimol/L: 20.6351 
 
 Surface and Volume Properties
  Accessible surface: 621.515  Positive charged surface: 359.83  Negative charged surface: 261.685  Volume: 334.375
  Hydrophobic surface: 495.266  Hydrophilic surface: 126.249
 
 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.