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PUBCHEM-ZINC01967234

 MMsINC code: MMs02835260
Type: Neutral
Formula: C23H16Cl3NO3S
SMILES:   Clc1c(COc2ccc(cc2)\C=C(/S(=O)(=O)c2ccc(cc2)C)\C#N)c(Cl)ccc1C
l
InChI:   InChI=1/C23H16Cl3NO3S/c1-15-2-8-18(9-3-15)31(28,29)19(13-27)12-16-4-6-17(7-5-16)30-14-20-21(24)10-11-22(25)23(20)26/h2-12H,14H2,1H3/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.81 g/mol  logS: -8.73728  SlogP: 7.139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502094  Sterimol/B1: 3.4693  Sterimol/B2: 3.6417  Sterimol/B3: 4.5976
  Sterimol/B4: 7.2419  Sterimol/L: 21.3463 
 
 Surface and Volume Properties
  Accessible surface: 733.694  Positive charged surface: 281.428  Negative charged surface: 452.266  Volume: 413.625
  Hydrophobic surface: 621.969  Hydrophilic surface: 111.725
 
 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.