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PUBCHEM-ZINC05941348

 MMsINC code: MMs03454363
Type: Neutral
Formula: C22H18ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)COc1ccc(cc1)C#N
InChI:   InChI=1/C22H18ClN3O5S/c1-30-21-5-3-2-4-19(21)26-32(28,29)17-10-11-18(23)20(12-17)25-22(27)14-31-16-8-6-15(13-24)7-9-16/h2-12,26H,14H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.921 g/mol  logS: -6.22913  SlogP: 4.03858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106198  Sterimol/B1: 2.97958  Sterimol/B2: 3.05473  Sterimol/B3: 6.50999
  Sterimol/B4: 8.46972  Sterimol/L: 19.8907 
 
 Surface and Volume Properties
  Accessible surface: 718.495  Positive charged surface: 377.794  Negative charged surface: 340.7  Volume: 403.375
  Hydrophobic surface: 519.86  Hydrophilic surface: 198.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.