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PUBCHEM-ZINC01967024

 MMsINC code: MMs02835171
Type: Neutral
Formula: C22H16FNO3S
SMILES:   S(=O)(=O)(\C(=C/c1cc(OCc2ccccc2F)ccc1)\C#N)c1ccccc1
InChI:   InChI=1/C22H16FNO3S/c23-22-12-5-4-8-18(22)16-27-19-9-6-7-17(13-19)14-21(15-24)28(25,26)20-10-2-1-3-11-20/h1-14H,16H2/b21-14+

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Potential Energy
Epot(MMFF94)=96.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.438 g/mol  logS: -6.35547  SlogP: 5.00948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455005  Sterimol/B1: 2.27462  Sterimol/B2: 3.51069  Sterimol/B3: 5.88123
  Sterimol/B4: 7.43133  Sterimol/L: 18.5456 
 
 Surface and Volume Properties
  Accessible surface: 645.154  Positive charged surface: 300.289  Negative charged surface: 344.865  Volume: 356.375
  Hydrophobic surface: 539.769  Hydrophilic surface: 105.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.