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IFLAB-ZINC02685660

 MMsINC code: MMs01993244
Type: Neutral
Formula: C9H8F2O5S
SMILES:   S(=O)(=O)(C(F)F)c1ccccc1OCC(O)=O
InChI:   InChI=1/C9H8F2O5S/c10-9(11)17(14,15)7-4-2-1-3-6(7)16-5-8(12)13/h1-4,9H,5H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=67.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.22 g/mol  logS: -1.65566  SlogP: 1.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864283  Sterimol/B1: 2.53298  Sterimol/B2: 3.12617  Sterimol/B3: 3.84636
  Sterimol/B4: 7.66535  Sterimol/L: 11.923 
 
 Surface and Volume Properties
  Accessible surface: 405.723  Positive charged surface: 191.067  Negative charged surface: 214.655  Volume: 196.25
  Hydrophobic surface: 196.209  Hydrophilic surface: 209.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01993245
IFLAB-ZINC02685660