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PUBCHEM-ZINC05538629

 MMsINC code: MMs03301749
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(c1cc(cc(COC)c1C#N)C)c1cc(cc(COC)c1C#N)C
InChI:   InChI=1/C20H20N2O2S/c1-13-5-15(11-23-3)17(9-21)19(7-13)25-20-8-14(2)6-16(12-24-4)18(20)10-22/h5-8H,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=80.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.11224  SlogP: 5.02361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117098  Sterimol/B1: 2.47454  Sterimol/B2: 3.59665  Sterimol/B3: 6.28446
  Sterimol/B4: 8.14915  Sterimol/L: 17.3492 
 
 Surface and Volume Properties
  Accessible surface: 641.933  Positive charged surface: 423.91  Negative charged surface: 218.023  Volume: 347.875
  Hydrophobic surface: 490.666  Hydrophilic surface: 151.267
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.