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ASINEX-ZINC04388547

 MMsINC code: MMs00332244
Type: Neutral
Formula: C12H14N2OS
SMILES:   S\1CC(=O)N(C)/C/1=N\c1ccccc1CC
InChI:   InChI=1/C12H14N2OS/c1-3-9-6-4-5-7-10(9)13-12-14(2)11(15)8-16-12/h4-7H,3,8H2,1-2H3/b13-12+

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Potential Energy
Epot(MMFF94)=47.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.83543  SlogP: 2.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173929  Sterimol/B1: 2.49165  Sterimol/B2: 3.27772  Sterimol/B3: 3.60961
  Sterimol/B4: 7.4604  Sterimol/L: 11.5359 
 
 Surface and Volume Properties
  Accessible surface: 429.257  Positive charged surface: 260.682  Negative charged surface: 168.574  Volume: 222.625
  Hydrophobic surface: 304.938  Hydrophilic surface: 124.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.