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PUBCHEM-ZINC06017450

 MMsINC code: MMs03493416
Type: Neutral
Formula: C19H18ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2cccc(OC)c2OCCC)\C#N)cc1
InChI:   InChI=1/C19H18ClNO4S/c1-3-11-25-19-14(5-4-6-18(19)24-2)12-17(13-21)26(22,23)16-9-7-15(20)8-10-16/h4-10,12H,3,11H2,1-2H3/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.875 g/mol  logS: -5.60624  SlogP: 4.47578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201557  Sterimol/B1: 2.43985  Sterimol/B2: 4.6888  Sterimol/B3: 5.00314
  Sterimol/B4: 9.54265  Sterimol/L: 15.2234 
 
 Surface and Volume Properties
  Accessible surface: 610.99  Positive charged surface: 330.249  Negative charged surface: 280.741  Volume: 348.625
  Hydrophobic surface: 481.228  Hydrophilic surface: 129.762
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.