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ASINEX-ZINC01342675

 MMsINC code: MMs00240459
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NC(C)C)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-14(2)21-19(24)13-25-20-16-10-6-7-11-17(16)22-18(23-20)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=64.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.92882  SlogP: 3.83727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608561  Sterimol/B1: 3.18897  Sterimol/B2: 4.21287  Sterimol/B3: 6.04908
  Sterimol/B4: 7.376  Sterimol/L: 15.5246 
 
 Surface and Volume Properties
  Accessible surface: 637.638  Positive charged surface: 389.052  Negative charged surface: 243.714  Volume: 347.125
  Hydrophobic surface: 501.111  Hydrophilic surface: 136.527
 
 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.