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PUBCHEM-ZINC05721147

 MMsINC code: MMs03358797
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2ccccc2OC)cc1
InChI:   InChI=1/C22H20N2O3S/c1-27-22-9-5-3-7-18(22)16-23-19-10-12-20(13-11-19)28(25,26)24-15-14-17-6-2-4-8-21(17)24/h2-13,16H,14-15H2,1H3/b23-16+

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Potential Energy
Epot(MMFF94)=105.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -5.28129  SlogP: 4.19717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622837  Sterimol/B1: 2.1174  Sterimol/B2: 3.7209  Sterimol/B3: 4.91493
  Sterimol/B4: 7.99412  Sterimol/L: 18.0871 
 
 Surface and Volume Properties
  Accessible surface: 650.566  Positive charged surface: 399.782  Negative charged surface: 250.784  Volume: 367
  Hydrophobic surface: 582.304  Hydrophilic surface: 68.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.