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PUBCHEM-ZINC01929144

 MMsINC code: MMs02831498
Type: Neutral
Formula: C23H16Cl3NO4S
SMILES:   Clc1c(COc2ccc(cc2OC)\C=C(\S(=O)(=O)c2ccccc2)/C#N)c(Cl)ccc1Cl
InChI:   InChI=1/C23H16Cl3NO4S/c1-30-22-12-15(11-17(13-27)32(28,29)16-5-3-2-4-6-16)7-10-21(22)31-14-18-19(24)8-9-20(25)23(18)26/h2-12H,14H2,1H3/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.809 g/mol  logS: -8.31374  SlogP: 6.83918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736269  Sterimol/B1: 2.24209  Sterimol/B2: 4.57203  Sterimol/B3: 5.25005
  Sterimol/B4: 8.24899  Sterimol/L: 20.0005 
 
 Surface and Volume Properties
  Accessible surface: 745.178  Positive charged surface: 313.724  Negative charged surface: 431.454  Volume: 420.375
  Hydrophobic surface: 625.405  Hydrophilic surface: 119.773
 
 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.