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ASINEX-ZINC00306507

 MMsINC code: MMs00115129
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c2CCCCc2c2c1N=CN(CC=C)C2=O
InChI:   InChI=1/C13H14N2OS/c1-2-7-15-8-14-12-11(13(15)16)9-5-3-4-6-10(9)17-12/h2,8H,1,3-7H2

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Potential Energy
Epot(MMFF94)=20.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.53179  SlogP: 2.92844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561891  Sterimol/B1: 2.29087  Sterimol/B2: 2.3998  Sterimol/B3: 3.54836
  Sterimol/B4: 6.6183  Sterimol/L: 13.2287 
 
 Surface and Volume Properties
  Accessible surface: 452.347  Positive charged surface: 297.758  Negative charged surface: 154.59  Volume: 233.75
  Hydrophobic surface: 336.128  Hydrophilic surface: 116.219
 
 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.