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ASINEX-ZINC00618829

 MMsINC code: MMs00141542
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c2c(nc1C(=O)N1CC(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C18H16N2OS/c21-18(17-19-15-8-4-5-9-16(15)22-17)20-11-10-14(12-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=95.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -3.99649  SlogP: 3.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416444  Sterimol/B1: 3.48346  Sterimol/B2: 4.0558  Sterimol/B3: 4.27927
  Sterimol/B4: 4.33299  Sterimol/L: 18.3679 
 
 Surface and Volume Properties
  Accessible surface: 545.308  Positive charged surface: 314.238  Negative charged surface: 231.07  Volume: 292
  Hydrophobic surface: 473.65  Hydrophilic surface: 71.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.