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KEYORGANICS-ZINC04105898

 MMsINC code: MMs02123366
Type: Neutral
Formula: C10H8F3N3S
SMILES:   S=C1NN=C(N1C)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C10H8F3N3S/c1-16-8(14-15-9(16)17)6-3-2-4-7(5-6)10(11,12)13/h2-5H,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=75.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.255 g/mol  logS: -4.11902  SlogP: 2.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318542  Sterimol/B1: 2.12207  Sterimol/B2: 2.1247  Sterimol/B3: 3.22524
  Sterimol/B4: 6.32243  Sterimol/L: 13.0229 
 
 Surface and Volume Properties
  Accessible surface: 413.636  Positive charged surface: 166.154  Negative charged surface: 247.482  Volume: 202.375
  Hydrophobic surface: 171.162  Hydrophilic surface: 242.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.