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ASINEX-ZINC02596066

 MMsINC code: MMs00275592
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C18H16N2OS/c1-13-7-9-14(10-8-13)11-16-12-19-18(22-16)20-17(21)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=65.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.25601  SlogP: 4.29459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709201  Sterimol/B1: 2.46574  Sterimol/B2: 2.62682  Sterimol/B3: 4.96628
  Sterimol/B4: 6.45618  Sterimol/L: 18.3663 
 
 Surface and Volume Properties
  Accessible surface: 574.387  Positive charged surface: 325.077  Negative charged surface: 249.309  Volume: 299.5
  Hydrophobic surface: 512.435  Hydrophilic surface: 61.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.