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PUBCHEM-ZINC01942946

 MMsINC code: MMs02833481
Type: Neutral
Formula: C23H16Cl3NO4S
SMILES:   Clc1cccc(Cl)c1COc1ccc(cc1OC)\C=C(\S(=O)(=O)c1ccc(Cl)cc1)/C#N
InChI:   InChI=1/C23H16Cl3NO4S/c1-30-23-12-15(5-10-22(23)31-14-19-20(25)3-2-4-21(19)26)11-18(13-27)32(28,29)17-8-6-16(24)7-9-17/h2-12H,14H2,1H3/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.253 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: 0.0729563  Sterimol/B1: 2.24921  Sterimol/B2: 4.54373  Sterimol/B3: 5.14479
  Sterimol/B4: 8.25447  Sterimol/L: 20.9668 
 
 Surface and Volume Properties
  Accessible surface: 750.974  Positive charged surface: 310.096  Negative charged surface: 440.878  Volume: 421.5
  Hydrophobic surface: 629.157  Hydrophilic surface: 121.817
 
 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.