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ENAMINE-ZINC03406643

 MMsINC code: MMs01423210
Type: Neutral
Formula: C22H20N2O2S
SMILES:   S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc(ccc1)C#N
InChI:   InChI=1/C22H20N2O2S/c23-17-18-8-7-13-21(16-18)27(25,26)24-15-14-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-13,16,22,24H,14-15H2

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Potential Energy
Epot(MMFF94)=64.4633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.24739  SlogP: 4.05878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17375  Sterimol/B1: 2.097  Sterimol/B2: 4.00536  Sterimol/B3: 5.7184
  Sterimol/B4: 8.48968  Sterimol/L: 15.7909 
 
 Surface and Volume Properties
  Accessible surface: 651.296  Positive charged surface: 335.218  Negative charged surface: 316.077  Volume: 360.875
  Hydrophobic surface: 491.31  Hydrophilic surface: 159.986
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.