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ASINEX-ZINC01342730

 MMsINC code: MMs00240492
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C21H23N3OS/c1-2-8-19-23-18-12-7-6-11-17(18)21(24-19)26-15-20(25)22-14-13-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=58.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.1783  SlogP: 4.03324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029315  Sterimol/B1: 2.0245  Sterimol/B2: 3.43668  Sterimol/B3: 3.93628
  Sterimol/B4: 10.9845  Sterimol/L: 20.0488 
 
 Surface and Volume Properties
  Accessible surface: 686.823  Positive charged surface: 426.765  Negative charged surface: 254.88  Volume: 365.5
  Hydrophobic surface: 559.182  Hydrophilic surface: 127.641
 
 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.