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ASINEX-ZINC04849242

 MMsINC code: MMs00379632
Type: Neutral
Formula: C22H24N2OS
SMILES:   S(CC(=O)Nc1c(cc(cc1C)C)C)c1nc2c(cc1CC)cccc2
InChI:   InChI=1/C22H24N2OS/c1-5-17-12-18-8-6-7-9-19(18)23-22(17)26-13-20(25)24-21-15(3)10-14(2)11-16(21)4/h6-12H,5,13H2,1-4H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=104.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -6.77306  SlogP: 5.45323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410402  Sterimol/B1: 2.5005  Sterimol/B2: 3.61082  Sterimol/B3: 3.98828
  Sterimol/B4: 9.25124  Sterimol/L: 18.8509 
 
 Surface and Volume Properties
  Accessible surface: 662.616  Positive charged surface: 403.385  Negative charged surface: 254.006  Volume: 368.875
  Hydrophobic surface: 577.691  Hydrophilic surface: 84.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.