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IFLAB-ZINC03098918

 MMsINC code: MMs02005120
Type: Tautomer
Formula: C8H5F3N2S
SMILES:   S(C(F)(F)F)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H5F3N2S/c9-8(10,11)14-7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)

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Potential Energy
Epot(MMFF94)=15.2975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.202 g/mol  logS: -4.56667  SlogP: 3.5947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186058  Sterimol/B1: 2.63737  Sterimol/B2: 2.63976  Sterimol/B3: 3.77003
  Sterimol/B4: 4.15482  Sterimol/L: 12.4058 
 
 Surface and Volume Properties
  Accessible surface: 373.167  Positive charged surface: 137.651  Negative charged surface: 235.516  Volume: 165.25
  Hydrophobic surface: 176.173  Hydrophilic surface: 196.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02005119
IFLAB-ZINC03098918