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PUBCHEM-ZINC00948082

 MMsINC code: MMs02744056
Type: Neutral
Formula: C23H17ClFNO4S
SMILES:   Clc1cccc(F)c1COc1ccc(cc1OC)\C=C(\S(=O)(=O)c1ccccc1)/C#N
InChI:   InChI=1/C23H17ClFNO4S/c1-29-23-13-16(12-18(14-26)31(27,28)17-6-3-2-4-7-17)10-11-22(23)30-15-19-20(24)8-5-9-21(19)25/h2-13H,15H2,1H3/b18-12+

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Potential Energy
Epot(MMFF94)=107.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.909 g/mol  logS: -7.14014  SlogP: 5.67148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693277  Sterimol/B1: 2.2547  Sterimol/B2: 3.87628  Sterimol/B3: 4.9472
  Sterimol/B4: 8.26528  Sterimol/L: 20.004 
 
 Surface and Volume Properties
  Accessible surface: 714.32  Positive charged surface: 344.741  Negative charged surface: 369.579  Volume: 396.25
  Hydrophobic surface: 591.808  Hydrophilic surface: 122.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.