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APOLLO-ZINC02382199

 MMsINC code: MMs00051782
Type: Neutral
Formula: C8H8F2OS
SMILES:   S(C(F)F)c1cc(ccc1)CO
InChI:   InChI=1/C8H8F2OS/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8,11H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.213 g/mol  logS: -2.26117  SlogP: 3.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450761  Sterimol/B1: 2.53508  Sterimol/B2: 2.53836  Sterimol/B3: 2.80007
  Sterimol/B4: 5.65539  Sterimol/L: 11.6878 
 
 Surface and Volume Properties
  Accessible surface: 358.471  Positive charged surface: 178.355  Negative charged surface: 180.115  Volume: 159.125
  Hydrophobic surface: 182.664  Hydrophilic surface: 175.807
 
 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.