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PUBCHEM-ZINC01966934

 MMsINC code: MMs02835127
Type: Neutral
Formula: C24H18Cl3NO4S
SMILES:   Clc1c(COc2ccc(cc2OCC)\C=C(\S(=O)(=O)c2ccccc2)/C#N)c(Cl)ccc1C
l
InChI:   InChI=1/C24H18Cl3NO4S/c1-2-31-23-13-16(12-18(14-28)33(29,30)17-6-4-3-5-7-17)8-11-22(23)32-15-19-20(25)9-10-21(26)24(19)27/h3-13H,2,15H2,1H3/b18-12+

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Potential Energy
Epot(MMFF94)=114.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.836 g/mol  logS: -8.64095  SlogP: 7.22928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763752  Sterimol/B1: 2.41827  Sterimol/B2: 4.99913  Sterimol/B3: 5.03589
  Sterimol/B4: 9.30898  Sterimol/L: 19.9761 
 
 Surface and Volume Properties
  Accessible surface: 781.495  Positive charged surface: 329.019  Negative charged surface: 452.476  Volume: 440.5
  Hydrophobic surface: 641.817  Hydrophilic surface: 139.678
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.