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ENAMINE-ZINC05131453

 MMsINC code: MMs01592697
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(Cc1ccccc1F)c1nnc(n1CC=C)-c1ccccc1OC
InChI:   InChI=1/C19H18FN3OS/c1-3-12-23-18(15-9-5-7-11-17(15)24-2)21-22-19(23)25-13-14-8-4-6-10-16(14)20/h3-11H,1,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=74.2784 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: 0.0913476  Sterimol/B1: 2.36199  Sterimol/B2: 3.98387  Sterimol/B3: 5.02581
  Sterimol/B4: 7.70287  Sterimol/L: 18.1535 
 
 Surface and Volume Properties
  Accessible surface: 617.799  Positive charged surface: 362.781  Negative charged surface: 255.017  Volume: 336.875
  Hydrophobic surface: 500.279  Hydrophilic surface: 117.52
 
 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.