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PUBCHEM-ZINC04587498

 MMsINC code: MMs03138006
Type: Neutral
Formula: C19H14F2N2S
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(F)cc1)c1ccccc1F
InChI:   InChI=1/C19H14F2N2S/c20-14-9-7-13(8-10-14)16-12-18(19-6-3-11-24-19)23(22-16)17-5-2-1-4-15(17)21/h1-11,18H,12H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=113.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.397 g/mol  logS: -5.57658  SlogP: 5.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835082  Sterimol/B1: 3.13565  Sterimol/B2: 4.19677  Sterimol/B3: 4.31926
  Sterimol/B4: 7.36316  Sterimol/L: 14.9789 
 
 Surface and Volume Properties
  Accessible surface: 560.111  Positive charged surface: 273.535  Negative charged surface: 286.577  Volume: 306.25
  Hydrophobic surface: 551.251  Hydrophilic surface: 8.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.