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IBS-ZINC02442307

 MMsINC code: MMs01865930
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2c(ncnc2N(CCO)CCO)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C22H22N4O2S/c27-11-9-26(10-12-28)21-20-19(23-13-24-21)17-15-7-4-8-16(15)18(25-22(17)29-20)14-5-2-1-3-6-14/h1-3,5-6,13,27-28H,4,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.38635  SlogP: 3.18614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622083  Sterimol/B1: 2.89684  Sterimol/B2: 4.00286  Sterimol/B3: 4.42916
  Sterimol/B4: 8.06252  Sterimol/L: 18.0919 
 
 Surface and Volume Properties
  Accessible surface: 647.672  Positive charged surface: 459.635  Negative charged surface: 180.694  Volume: 377.875
  Hydrophobic surface: 478.176  Hydrophilic surface: 169.496
 
 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.