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PUBCHEM-ZINC02778236

 MMsINC code: MMs02923161
Type: Neutral
Formula: C14H12F3N5O2S
SMILES:   s1c2N=C(N(NC(=O)c3n(nc(c3)C(F)(F)F)C)C(=O)c2cc1C)C
InChI:   InChI=1/C14H12F3N5O2S/c1-6-4-8-12(25-6)18-7(2)22(13(8)24)20-11(23)9-5-10(14(15,16)17)19-21(9)3/h4-5H,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=80.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.343 g/mol  logS: -4.11605  SlogP: 3.33022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870171  Sterimol/B1: 3.41776  Sterimol/B2: 3.67062  Sterimol/B3: 4.56083
  Sterimol/B4: 6.44252  Sterimol/L: 17.2185 
 
 Surface and Volume Properties
  Accessible surface: 572.153  Positive charged surface: 261.504  Negative charged surface: 310.649  Volume: 290.625
  Hydrophobic surface: 360.426  Hydrophilic surface: 211.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.