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ASINEX-ZINC00924398

 MMsINC code: MMs00222840
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(CC(=O)Nc1cc(ccc1OC)C)c1nc2c(cc1C)c(ccc2C)C
InChI:   InChI=1/C22H24N2O2S/c1-13-6-9-19(26-5)18(10-13)23-20(25)12-27-22-16(4)11-17-14(2)7-8-15(3)21(17)24-22/h6-11H,12H2,1-5H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=113.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.62167  SlogP: 5.20788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192536  Sterimol/B1: 2.17119  Sterimol/B2: 2.7314  Sterimol/B3: 4.13395
  Sterimol/B4: 8.56974  Sterimol/L: 18.9128 
 
 Surface and Volume Properties
  Accessible surface: 676.805  Positive charged surface: 439.038  Negative charged surface: 232.634  Volume: 374.125
  Hydrophobic surface: 592.22  Hydrophilic surface: 84.585
 
 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.