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ASINEX-ZINC01368186

 MMsINC code: MMs00249837
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NC(C)C)c1nc(nc2c1cc(cc2)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H23N3OS/c1-13(2)22-19(25)12-26-21-17-11-15(4)8-9-18(17)23-20(24-21)16-7-5-6-14(3)10-16/h5-11,13H,12H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=65.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.92757  SlogP: 4.53034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261831  Sterimol/B1: 2.98636  Sterimol/B2: 3.27232  Sterimol/B3: 3.34952
  Sterimol/B4: 11.6083  Sterimol/L: 16.4743 
 
 Surface and Volume Properties
  Accessible surface: 667.638  Positive charged surface: 396.607  Negative charged surface: 260.41  Volume: 364.875
  Hydrophobic surface: 529.204  Hydrophilic surface: 138.434
 
 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.