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ENAMINE-ZINC02651903

 MMsINC code: MMs01276002
Type: Neutral
Formula: C9H7F3O5S
SMILES:   S(OCC(F)(F)F)(=O)(=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C9H7F3O5S/c10-9(11,12)5-17-18(15,16)7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=45.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.21 g/mol  logS: -2.83252  SlogP: 2.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146586  Sterimol/B1: 2.54966  Sterimol/B2: 3.84531  Sterimol/B3: 4.01989
  Sterimol/B4: 5.95853  Sterimol/L: 12.8894 
 
 Surface and Volume Properties
  Accessible surface: 425.804  Positive charged surface: 144.839  Negative charged surface: 280.965  Volume: 198.375
  Hydrophobic surface: 145.191  Hydrophilic surface: 280.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01276003
ENAMINE-ZINC02651903