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KEYORGANICS-ZINC04106641

 MMsINC code: MMs02123491
Type: Neutral
Formula: C14H8F3NS
SMILES:   s1c2c(nc1-c1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C14H8F3NS/c15-14(16,17)10-5-3-4-9(8-10)13-18-11-6-1-2-7-12(11)19-13/h1-8H

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Potential Energy
Epot(MMFF94)=61.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.285 g/mol  logS: -5.8122  SlogP: 5.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719121  Sterimol/B1: 2.63509  Sterimol/B2: 2.64205  Sterimol/B3: 3.90079
  Sterimol/B4: 4.7039  Sterimol/L: 14.6864 
 
 Surface and Volume Properties
  Accessible surface: 462.905  Positive charged surface: 179.145  Negative charged surface: 283.76  Volume: 232.125
  Hydrophobic surface: 334.45  Hydrophilic surface: 128.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.