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PUBCHEM-ZINC01967330

 MMsINC code: MMs02835307
Type: Neutral
Formula: C24H19Cl2NO4S
SMILES:   Clc1cc(ccc1Cl)COc1c(cccc1OC)\C=C(/S(=O)(=O)c1ccc(cc1)C)\C#N
InChI:   InChI=1/C24H19Cl2NO4S/c1-16-6-9-19(10-7-16)32(28,29)20(14-27)13-18-4-3-5-23(30-2)24(18)31-15-17-8-11-21(25)22(26)12-17/h3-13H,15H2,1-2H3/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.391 g/mol  logS: -8.05337  SlogP: 6.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571505  Sterimol/B1: 3.00075  Sterimol/B2: 5.49025  Sterimol/B3: 6.27933
  Sterimol/B4: 7.39551  Sterimol/L: 19.4445 
 
 Surface and Volume Properties
  Accessible surface: 744.534  Positive charged surface: 347.316  Negative charged surface: 397.218  Volume: 425.5
  Hydrophobic surface: 630.545  Hydrophilic surface: 113.989
 
 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.