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ASINEX-ZINC04849209

 MMsINC code: MMs00379599
Type: Neutral
Formula: C21H22N2OS
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1nc2c(cc1CC)cccc2
InChI:   InChI=1/C21H22N2OS/c1-4-16-12-17-7-5-6-8-19(17)23-21(16)25-13-20(24)22-18-10-9-14(2)11-15(18)3/h5-12H,4,13H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=91.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -6.61259  SlogP: 5.14481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165466  Sterimol/B1: 2.1133  Sterimol/B2: 2.54348  Sterimol/B3: 3.41343
  Sterimol/B4: 9.40378  Sterimol/L: 18.8484 
 
 Surface and Volume Properties
  Accessible surface: 642.338  Positive charged surface: 388.45  Negative charged surface: 248.71  Volume: 350.875
  Hydrophobic surface: 550.643  Hydrophilic surface: 91.695
 
 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.