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ASINEX-ZINC00229257

 MMsINC code: MMs00094887
Type: Neutral
Formula: C16H14N2S
SMILES:   S(CC)c1nnc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C16H14N2S/c1-2-19-16-14-11-7-6-10-13(14)15(17-18-16)12-8-4-3-5-9-12/h3-11H,2H2,1H3

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Potential Energy
Epot(MMFF94)=86.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -6.05249  SlogP: 4.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332531  Sterimol/B1: 2.75979  Sterimol/B2: 2.94539  Sterimol/B3: 3.18542
  Sterimol/B4: 7.43137  Sterimol/L: 15.1435 
 
 Surface and Volume Properties
  Accessible surface: 498.087  Positive charged surface: 267.573  Negative charged surface: 217.046  Volume: 262.375
  Hydrophobic surface: 410.69  Hydrophilic surface: 87.397
 
 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.