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ENAMINE-ZINC06052952

 MMsINC code: MMs01652048
Type: Neutral
Formula: C22H16N2O2S
SMILES:   s1cccc1-c1nn(cc1\C=C\C(=O)c1ccc(O)cc1)-c1ccccc1
InChI:   InChI=1/C22H16N2O2S/c25-19-11-8-16(9-12-19)20(26)13-10-17-15-24(18-5-2-1-3-6-18)23-22(17)21-7-4-14-27-21/h1-15,25H/b13-10+

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Potential Energy
Epot(MMFF94)=102.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.448 g/mol  logS: -5.7732  SlogP: 5.2025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00579633  Sterimol/B1: 2.42775  Sterimol/B2: 2.58579  Sterimol/B3: 3.12034
  Sterimol/B4: 12.3011  Sterimol/L: 17.0149 
 
 Surface and Volume Properties
  Accessible surface: 645.158  Positive charged surface: 292.247  Negative charged surface: 352.911  Volume: 352.125
  Hydrophobic surface: 530.19  Hydrophilic surface: 114.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.