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PUBCHEM-ZINC04826475

 MMsINC code: MMs03176163
Type: Neutral
Formula: C13H9NS
SMILES:   s1cccc1\C=C(/C#N)\c1ccccc1
InChI:   InChI=1/C13H9NS/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-9H/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.288 g/mol  logS: -3.82579  SlogP: 3.81228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184574  Sterimol/B1: 3.10423  Sterimol/B2: 3.55695  Sterimol/B3: 3.617
  Sterimol/B4: 7.68007  Sterimol/L: 10.6902 
 
 Surface and Volume Properties
  Accessible surface: 411.276  Positive charged surface: 207.254  Negative charged surface: 204.022  Volume: 206.75
  Hydrophobic surface: 336.408  Hydrophilic surface: 74.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.