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PUBCHEM-ZINC02486195

 MMsINC code: MMs02889237
Type: Neutral
Formula: C13H11FN2O2S
SMILES:   S(=O)(=O)(\N=C(\N)/c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C13H11FN2O2S/c14-11-6-8-12(9-7-11)19(17,18)16-13(15)10-4-2-1-3-5-10/h1-9H,(H2,15,16)

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Potential Energy
Epot(MMFF94)=48.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -4.0737  SlogP: 1.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719052  Sterimol/B1: 3.08097  Sterimol/B2: 3.61946  Sterimol/B3: 3.61974
  Sterimol/B4: 5.91404  Sterimol/L: 14.8619 
 
 Surface and Volume Properties
  Accessible surface: 479.986  Positive charged surface: 219.676  Negative charged surface: 260.311  Volume: 237.75
  Hydrophobic surface: 377.713  Hydrophilic surface: 102.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.