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PUBCHEM-ZINC04699425

 MMsINC code: MMs03159428
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S\1\C(=C/c2ccccc2O)\C(=O)N(CC)/C/1=N\c1ccc(cc1)CC
InChI:   InChI=1/C20H20N2O2S/c1-3-14-9-11-16(12-10-14)21-20-22(4-2)19(24)18(25-20)13-15-7-5-6-8-17(15)23/h5-13,23H,3-4H2,1-2H3/b18-13+,21-20+

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Potential Energy
Epot(MMFF94)=104.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -5.8577  SlogP: 4.57847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771583  Sterimol/B1: 2.8212  Sterimol/B2: 4.29301  Sterimol/B3: 4.55849
  Sterimol/B4: 5.0987  Sterimol/L: 17.8157 
 
 Surface and Volume Properties
  Accessible surface: 596.255  Positive charged surface: 352.11  Negative charged surface: 244.145  Volume: 338.75
  Hydrophobic surface: 431.629  Hydrophilic surface: 164.626
 
 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.