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IBS-ZINC01305538

 MMsINC code: MMs01766803
Type: Neutral
Formula: C22H16N4OS
SMILES:   s1cc(nc1/C(=C\Nc1cc2c(nccc2)cc1)/C#N)-c1cc(OC)ccc1
InChI:   InChI=1/C22H16N4OS/c1-27-19-6-2-4-16(11-19)21-14-28-22(26-21)17(12-23)13-25-18-7-8-20-15(10-18)5-3-9-24-20/h2-11,13-14,25H,1H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.463 g/mol  logS: -5.34432  SlogP: 5.34348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0011798  Sterimol/B1: 2.33926  Sterimol/B2: 2.40692  Sterimol/B3: 2.73155
  Sterimol/B4: 6.93461  Sterimol/L: 21.4139 
 
 Surface and Volume Properties
  Accessible surface: 668.883  Positive charged surface: 366.742  Negative charged surface: 296.739  Volume: 362
  Hydrophobic surface: 548.354  Hydrophilic surface: 120.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.