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PUBCHEM-ZINC05508764

 MMsINC code: MMs03291009
Type: Neutral
Formula: C19H16N6O2S
SMILES:   s1c(nnc1Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1)CC
InChI:   InChI=1/C19H16N6O2S/c1-2-15-24-25-19(28-15)22-16-20-17(26-13-9-5-3-6-10-13)23-18(21-16)27-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,20,21,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.443 g/mol  logS: -7.57343  SlogP: 4.61367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249151  Sterimol/B1: 2.0495  Sterimol/B2: 3.6926  Sterimol/B3: 7.89362
  Sterimol/B4: 7.90251  Sterimol/L: 16.4543 
 
 Surface and Volume Properties
  Accessible surface: 664.693  Positive charged surface: 379.067  Negative charged surface: 285.626  Volume: 351
  Hydrophobic surface: 532.394  Hydrophilic surface: 132.299
 
 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.