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KEYORGANICS-ZINC04013988

 MMsINC code: MMs02116124
Type: Neutral
Formula: C9H9F3N2S
SMILES:   S(Cc1ccc(cc1)C(F)(F)F)C(N)=N
InChI:   InChI=1/C9H9F3N2S/c10-9(11,12)7-3-1-6(2-4-7)5-15-8(13)14/h1-4H,5H2,(H3,13,14)

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Potential Energy
Epot(MMFF94)=11.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.245 g/mol  logS: -3.94215  SlogP: 3.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649195  Sterimol/B1: 2.42014  Sterimol/B2: 2.62702  Sterimol/B3: 3.69657
  Sterimol/B4: 4.81544  Sterimol/L: 13.7148 
 
 Surface and Volume Properties
  Accessible surface: 416.469  Positive charged surface: 191.757  Negative charged surface: 224.711  Volume: 190.375
  Hydrophobic surface: 153.097  Hydrophilic surface: 263.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.