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PUBCHEM-ZINC01966976

 MMsINC code: MMs02835147
Type: Neutral
Formula: C23H16Cl3NO4S
SMILES:   Clc1c(COc2c(cccc2OC)\C=C(\S(=O)(=O)c2ccccc2)/C#N)c(Cl)ccc1Cl
InChI:   InChI=1/C23H16Cl3NO4S/c1-30-21-9-5-6-15(12-17(13-27)32(28,29)16-7-3-2-4-8-16)23(21)31-14-18-19(24)10-11-20(25)22(18)26/h2-12H,14H2,1H3/b17-12+

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Potential Energy
Epot(MMFF94)=126.118 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: 0.0671141  Sterimol/B1: 2.38822  Sterimol/B2: 4.19577  Sterimol/B3: 4.44766
  Sterimol/B4: 11.4167  Sterimol/L: 16.8815 
 
 Surface and Volume Properties
  Accessible surface: 692.529  Positive charged surface: 316.06  Negative charged surface: 376.468  Volume: 423.25
  Hydrophobic surface: 589.27  Hydrophilic surface: 103.259
 
 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.