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ENAMINE-ZINC06623444

 MMsINC code: MMs01687105
Type: Neutral
Formula: C21H16N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCc1ccccc1C#N)=O)c1ccccc1
InChI:   InChI=1/C21H16N2O4S/c22-14-17-7-4-5-8-18(17)15-27-21(24)16-9-6-10-19(13-16)23-28(25,26)20-11-2-1-3-12-20/h1-13,23H,15H2

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Potential Energy
Epot(MMFF94)=73.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -5.54728  SlogP: 3.98248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101692  Sterimol/B1: 2.57455  Sterimol/B2: 2.87844  Sterimol/B3: 5.93059
  Sterimol/B4: 7.27154  Sterimol/L: 17.2171 
 
 Surface and Volume Properties
  Accessible surface: 642.939  Positive charged surface: 310.181  Negative charged surface: 332.758  Volume: 353.625
  Hydrophobic surface: 455.349  Hydrophilic surface: 187.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.