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ASINEX-ZINC04966943

 MMsINC code: MMs00415768
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NCCCC)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-2-3-13-21-18(24)14-25-20-16-11-7-8-12-17(16)22-19(23-20)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=56.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -7.36951  SlogP: 4.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794476  Sterimol/B1: 2.37545  Sterimol/B2: 2.37593  Sterimol/B3: 6.80665
  Sterimol/B4: 7.25414  Sterimol/L: 18.6045 
 
 Surface and Volume Properties
  Accessible surface: 644.183  Positive charged surface: 390.612  Negative charged surface: 243.446  Volume: 346
  Hydrophobic surface: 512.815  Hydrophilic surface: 131.368
 
 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.