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PUBCHEM-ZINC01966900

 MMsINC code: MMs02835110
Type: Neutral
Formula: C22H14Cl3NO3S
SMILES:   Clc1c(COc2ccc(cc2)\C=C(/S(=O)(=O)c2ccccc2)\C#N)c(Cl)ccc1Cl
InChI:   InChI=1/C22H14Cl3NO3S/c23-20-10-11-21(24)22(25)19(20)14-29-16-8-6-15(7-9-16)12-18(13-26)30(27,28)17-4-2-1-3-5-17/h1-12H,14H2/b18-12+

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Potential Energy
Epot(MMFF94)=103.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.783 g/mol  logS: -8.26336  SlogP: 6.83058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547514  Sterimol/B1: 3.25912  Sterimol/B2: 3.54452  Sterimol/B3: 5.05154
  Sterimol/B4: 6.16885  Sterimol/L: 19.9702 
 
 Surface and Volume Properties
  Accessible surface: 704.084  Positive charged surface: 255.299  Negative charged surface: 448.785  Volume: 398.5
  Hydrophobic surface: 591.963  Hydrophilic surface: 112.121
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.