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ASINEX-ZINC00411357

MMsINC code: MMs00128951

Type: Neutral
Formula: C15H16N2OS
SMILES:   s1cccc1/C(=N/c1ccccc1)/N1CCOCC1
InChI:   InChI=1/C15H16N2OS/c1-2-5-13(6-3-1)16-15(14-7-4-12-19-14)17-8-10-18-11-9-17/h1-7,12H,8-11H2/b16-15-

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Potential Energy
Epot(MMFF94)=84.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -3.4418  SlogP: 3.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168716  Sterimol/B1: 3.52187  Sterimol/B2: 3.71497  Sterimol/B3: 3.91777
  Sterimol/B4: 6.02178  Sterimol/L: 13.9067 
 
 Surface and Volume Properties
  Accessible surface: 480.286  Positive charged surface: 303.094  Negative charged surface: 177.192  Volume: 263.5
  Hydrophobic surface: 451.186  Hydrophilic surface: 29.1
 
 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.