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APOLLO-ZINC02567167

 MMsINC code: MMs00054295
Type: Neutral
Formula: C8H5F3N2S2
SMILES:   s1c2cc(SC(F)(F)F)ccc2nc1N
InChI:   InChI=1/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)

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Potential Energy
Epot(MMFF94)=21.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.268 g/mol  logS: -4.55296  SlogP: 3.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133436  Sterimol/B1: 2.63812  Sterimol/B2: 2.63902  Sterimol/B3: 3.14031
  Sterimol/B4: 4.74744  Sterimol/L: 13.5786 
 
 Surface and Volume Properties
  Accessible surface: 391.68  Positive charged surface: 143.237  Negative charged surface: 248.443  Volume: 183.375
  Hydrophobic surface: 144.669  Hydrophilic surface: 247.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.