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ASINEX-ZINC04849323

 MMsINC code: MMs00379713
Type: Neutral
Formula: C22H24N2OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1nc2c(cc1CC)cc(cc2)C
InChI:   InChI=1/C22H24N2OS/c1-5-17-12-18-11-14(2)9-10-19(18)23-22(17)26-13-20(25)24-21-15(3)7-6-8-16(21)4/h6-12H,5,13H2,1-4H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=104.831 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: 0.0433154  Sterimol/B1: 2.50144  Sterimol/B2: 3.68553  Sterimol/B3: 4.04927
  Sterimol/B4: 9.1338  Sterimol/L: 19.1712 
 
 Surface and Volume Properties
  Accessible surface: 661.105  Positive charged surface: 406.171  Negative charged surface: 249.519  Volume: 365.5
  Hydrophobic surface: 573.159  Hydrophilic surface: 87.946
 
 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.