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PUBCHEM-ZINC01967030

 MMsINC code: MMs02835174
Type: Neutral
Formula: C22H15Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)COc1cc(ccc1)\C=C(/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C22H15Cl2NO3S/c23-21-10-9-17(13-22(21)24)15-28-18-6-4-5-16(11-18)12-20(14-25)29(26,27)19-7-2-1-3-8-19/h1-13H,15H2/b20-12+

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Potential Energy
Epot(MMFF94)=103.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.338 g/mol  logS: -7.52907  SlogP: 6.17718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622416  Sterimol/B1: 2.35115  Sterimol/B2: 3.81313  Sterimol/B3: 5.77544
  Sterimol/B4: 7.60108  Sterimol/L: 18.9114 
 
 Surface and Volume Properties
  Accessible surface: 693.986  Positive charged surface: 277.533  Negative charged surface: 416.453  Volume: 381.375
  Hydrophobic surface: 583.011  Hydrophilic surface: 110.975
 
 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.