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KEYORGANICS-ZINC03105268

 MMsINC code: MMs02112466
Type: Neutral
Formula: C19H15F3N2S2
SMILES:   S(c1cc(ccc1)C(F)(F)F)c1nc(nc(c1)CSC)-c1ccccc1
InChI:   InChI=1/C19H15F3N2S2/c1-25-12-15-11-17(24-18(23-15)13-6-3-2-4-7-13)26-16-9-5-8-14(10-16)19(20,21)22/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=78.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.469 g/mol  logS: -8.30483  SlogP: 6.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526722  Sterimol/B1: 2.43142  Sterimol/B2: 3.66122  Sterimol/B3: 3.79208
  Sterimol/B4: 10.6241  Sterimol/L: 16.945 
 
 Surface and Volume Properties
  Accessible surface: 629.099  Positive charged surface: 273.201  Negative charged surface: 350.251  Volume: 341.5
  Hydrophobic surface: 428.938  Hydrophilic surface: 200.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.