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ENAMINE-ZINC04998556

 MMsINC code: MMs01574018
Type: Neutral
Formula: C25H20N2O2S
SMILES:   S(=O)(=O)(\N=C(\Nc1ccc(cc1)-c1ccccc1)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H20N2O2S/c28-30(29,24-14-8-3-9-15-24)27-25(22-12-6-2-7-13-22)26-23-18-16-21(17-19-23)20-10-4-1-5-11-20/h1-19H,(H,26,27)

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Potential Energy
Epot(MMFF94)=137.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.513 g/mol  logS: -7.92297  SlogP: 5.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730897  Sterimol/B1: 3.09451  Sterimol/B2: 3.46868  Sterimol/B3: 4.7021
  Sterimol/B4: 7.53548  Sterimol/L: 20.3066 
 
 Surface and Volume Properties
  Accessible surface: 684.844  Positive charged surface: 330.926  Negative charged surface: 345.403  Volume: 392
  Hydrophobic surface: 619.766  Hydrophilic surface: 65.078
 
 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.