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CHEMBRIDGE-ZINC01799251

 MMsINC code: MMs00698108
Type: Neutral
Formula: C9H4F6O2S2
SMILES:   S(C(F)(F)F)c1cc(cc(SC(F)(F)F)c1)C(O)=O
InChI:   InChI=1/C9H4F6O2S2/c10-8(11,12)18-5-1-4(7(16)17)2-6(3-5)19-9(13,14)15/h1-3H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.249 g/mol  logS: -5.67498  SlogP: 5.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313234  Sterimol/B1: 2.63818  Sterimol/B2: 2.63939  Sterimol/B3: 3.54519
  Sterimol/B4: 6.34486  Sterimol/L: 11.7433 
 
 Surface and Volume Properties
  Accessible surface: 419.264  Positive charged surface: 101.998  Negative charged surface: 317.266  Volume: 209.875
  Hydrophobic surface: 74.1033  Hydrophilic surface: 345.1607
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00698109
CHEMBRIDGE-ZINC01799251