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PUBCHEM-ZINC05511770

 MMsINC code: MMs03292388
Type: Neutral
Formula: C9H8FNO6S
SMILES:   S(=O)(=O)(CCC(O)=O)c1cc([N+](=O)[O-])c(F)cc1
InChI:   InChI=1/C9H8FNO6S/c10-7-2-1-6(5-8(7)11(14)15)18(16,17)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=28.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.228 g/mol  logS: -2.48854  SlogP: 0.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905676  Sterimol/B1: 2.48536  Sterimol/B2: 3.72435  Sterimol/B3: 3.87763
  Sterimol/B4: 6.39056  Sterimol/L: 14.0179 
 
 Surface and Volume Properties
  Accessible surface: 433.771  Positive charged surface: 176.224  Negative charged surface: 257.547  Volume: 203.875
  Hydrophobic surface: 197.254  Hydrophilic surface: 236.517
 
 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


MMs03292389
PUBCHEM-ZINC05511770