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PUBCHEM-ZINC05604134

 MMsINC code: MMs03321820
Type: Neutral
Formula: C13H11FN2O2S
SMILES:   S(=O)(=O)(\N=C(/N)\c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C13H11FN2O2S/c14-11-8-6-10(7-9-11)13(15)16-19(17,18)12-4-2-1-3-5-12/h1-9H,(H2,15,16)

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Potential Energy
Epot(MMFF94)=47.8678 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: 0.0718644  Sterimol/B1: 3.54311  Sterimol/B2: 3.61716  Sterimol/B3: 3.61859
  Sterimol/B4: 5.43722  Sterimol/L: 14.6093 
 
 Surface and Volume Properties
  Accessible surface: 479.922  Positive charged surface: 222.278  Negative charged surface: 257.644  Volume: 236.875
  Hydrophobic surface: 377.699  Hydrophilic surface: 102.223
 
 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.