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APOLLO-ZINC02382196

 MMsINC code: MMs00051780
Type: Neutral
Formula: C8H6F2O2S
SMILES:   S(C(F)F)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C8H6F2O2S/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.196 g/mol  logS: -2.45955  SlogP: 3.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018969  Sterimol/B1: 2.55144  Sterimol/B2: 2.63714  Sterimol/B3: 2.63898
  Sterimol/B4: 5.52223  Sterimol/L: 12.2017 
 
 Surface and Volume Properties
  Accessible surface: 354.942  Positive charged surface: 150.934  Negative charged surface: 204.009  Volume: 162.375
  Hydrophobic surface: 148.361  Hydrophilic surface: 206.581
 
 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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Ions/Tautomers related molecules


MMs00051781
APOLLO-ZINC02382196