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PUBCHEM-ZINC01587207

 MMsINC code: MMs02815459
Type: Neutral
Formula: C6H6F3N3S
SMILES:   S(C)c1nc(cc(n1)N)C(F)(F)F
InChI:   InChI=1/C6H6F3N3S/c1-13-5-11-3(6(7,8)9)2-4(10)12-5/h2H,1H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=12.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.195 g/mol  logS: -3.15249  SlogP: 2.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365423  Sterimol/B1: 2.57719  Sterimol/B2: 2.69093  Sterimol/B3: 3.3593
  Sterimol/B4: 5.42974  Sterimol/L: 11.0553 
 
 Surface and Volume Properties
  Accessible surface: 364.43  Positive charged surface: 157.131  Negative charged surface: 207.299  Volume: 156.25
  Hydrophobic surface: 112.681  Hydrophilic surface: 251.749
 
 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.