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ENAMINE-ZINC05242972

 MMsINC code: MMs01601287
Type: Neutral
Formula: C19H17N3OS
SMILES:   S(CC(=O)NC1CC1)c1nnc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C19H17N3OS/c23-17(20-14-10-11-14)12-24-19-16-9-5-4-8-15(16)18(21-22-19)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=106.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -6.45023  SlogP: 3.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021315  Sterimol/B1: 2.84726  Sterimol/B2: 2.84778  Sterimol/B3: 2.91637
  Sterimol/B4: 8.89984  Sterimol/L: 18.2979 
 
 Surface and Volume Properties
  Accessible surface: 610.169  Positive charged surface: 333.414  Negative charged surface: 262.116  Volume: 320.75
  Hydrophobic surface: 451.586  Hydrophilic surface: 158.583
 
 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.