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IBS-ZINC01242010

 MMsINC code: MMs01763253
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1c2c(ncnc2N2CCOCC2)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C22H20N4OS/c1-2-5-14(6-3-1)18-16-8-4-7-15(16)17-19-20(28-22(17)25-18)21(24-13-23-19)26-9-11-27-12-10-26/h1-3,5-6,13H,4,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -7.08291  SlogP: 4.23174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312875  Sterimol/B1: 2.72853  Sterimol/B2: 3.03305  Sterimol/B3: 3.25711
  Sterimol/B4: 8.12587  Sterimol/L: 18.061 
 
 Surface and Volume Properties
  Accessible surface: 626.414  Positive charged surface: 445.709  Negative charged surface: 172.608  Volume: 360.625
  Hydrophobic surface: 523.526  Hydrophilic surface: 102.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.