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PUBCHEM-ZINC06414272

 MMsINC code: MMs03716076
Type: Neutral
Formula: C13H9F2NO4S
SMILES:   S(=O)(=O)(\N=C\1/C=CC=CC/1=C(O)O)c1ccc(F)cc1F
InChI:   InChI=1/C13H9F2NO4S/c14-8-5-6-12(10(15)7-8)21(19,20)16-11-4-2-1-3-9(11)13(17)18/h1-7,17-18H/b16-11+

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Potential Energy
Epot(MMFF94)=45.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.28 g/mol  logS: -3.66803  SlogP: 2.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678032  Sterimol/B1: 2.30358  Sterimol/B2: 4.03631  Sterimol/B3: 4.60932
  Sterimol/B4: 5.62288  Sterimol/L: 14.5424 
 
 Surface and Volume Properties
  Accessible surface: 481.626  Positive charged surface: 232.112  Negative charged surface: 249.514  Volume: 244.875
  Hydrophobic surface: 347.221  Hydrophilic surface: 134.405
 
 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: no related molecules available.