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PUBCHEM-ZINC06026233

 MMsINC code: MMs03501131
Type: Neutral
Formula: C23H17Cl2NO4S
SMILES:   Clc1cc(ccc1Cl)COc1c(cccc1OC)\C=C(/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C23H17Cl2NO4S/c1-29-22-9-5-6-17(23(22)30-15-16-10-11-20(24)21(25)12-16)13-19(14-26)31(27,28)18-7-3-2-4-8-18/h2-13H,15H2,1H3/b19-13-

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Potential Energy
Epot(MMFF94)=139.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.364 g/mol  logS: -7.57945  SlogP: 6.18578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20698  Sterimol/B1: 2.53964  Sterimol/B2: 3.20138  Sterimol/B3: 6.97302
  Sterimol/B4: 11.3165  Sterimol/L: 15.0131 
 
 Surface and Volume Properties
  Accessible surface: 705.931  Positive charged surface: 325.464  Negative charged surface: 380.467  Volume: 407
  Hydrophobic surface: 589.111  Hydrophilic surface: 116.82
 
 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.