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IBS-ZINC04785694

 MMsINC code: MMs01893153
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2c(ncnc2NCCO)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C
InChI:   InChI=1/C22H22N4O2S/c1-22(2)10-14-15(11-28-22)17(13-6-4-3-5-7-13)26-21-16(14)18-19(29-21)20(23-8-9-27)25-12-24-18/h3-7,12,27H,8-11H2,1-2H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.36486  SlogP: 4.42837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390655  Sterimol/B1: 2.02223  Sterimol/B2: 3.64618  Sterimol/B3: 4.4911
  Sterimol/B4: 9.15281  Sterimol/L: 17.8591 
 
 Surface and Volume Properties
  Accessible surface: 657.764  Positive charged surface: 450.193  Negative charged surface: 200.408  Volume: 377.5
  Hydrophobic surface: 454.291  Hydrophilic surface: 203.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.