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IBS-ZINC02413486

 MMsINC code: MMs01856010
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2c(ncnc2NCC(OC)OC)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C22H22N4O2S/c1-27-16(28-2)11-23-21-20-19(24-12-25-21)17-14-9-6-10-15(14)18(26-22(17)29-20)13-7-4-3-5-8-13/h3-5,7-8,12,16H,6,9-11H2,1-2H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.82649  SlogP: 4.42594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313616  Sterimol/B1: 2.4437  Sterimol/B2: 4.31686  Sterimol/B3: 5.53189
  Sterimol/B4: 7.72025  Sterimol/L: 18.5053 
 
 Surface and Volume Properties
  Accessible surface: 675.506  Positive charged surface: 488.278  Negative charged surface: 178.077  Volume: 380.625
  Hydrophobic surface: 568.327  Hydrophilic surface: 107.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.