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ENAMINE-ZINC03236506

 MMsINC code: MMs01322262
Type: Neutral
Formula: C22H14N2S
SMILES:   s1c2c(nc1-c1cc(nc3c1cccc3)-c1ccccc1)cccc2
InChI:   InChI=1/C22H14N2S/c1-2-8-15(9-3-1)20-14-17(16-10-4-5-11-18(16)23-20)22-24-19-12-6-7-13-21(19)25-22/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.434 g/mol  logS: -7.73937  SlogP: 6.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021704  Sterimol/B1: 3.05592  Sterimol/B2: 3.12759  Sterimol/B3: 3.63224
  Sterimol/B4: 9.4257  Sterimol/L: 16.7193 
 
 Surface and Volume Properties
  Accessible surface: 590.269  Positive charged surface: 285.741  Negative charged surface: 293.457  Volume: 325
  Hydrophobic surface: 554.147  Hydrophilic surface: 36.122
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.