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ASINEX-ZINC04936409

 MMsINC code: MMs00405605
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCCCC)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-2-3-13-22-20(25)15-26-21-17-11-7-8-12-18(17)23-19(24-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=61.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.3186  SlogP: 4.22897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406776  Sterimol/B1: 3.7053  Sterimol/B2: 3.80298  Sterimol/B3: 5.90131
  Sterimol/B4: 7.46907  Sterimol/L: 18.4483 
 
 Surface and Volume Properties
  Accessible surface: 679.547  Positive charged surface: 432.537  Negative charged surface: 241.603  Volume: 363.25
  Hydrophobic surface: 550.631  Hydrophilic surface: 128.916
 
 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.