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PUBCHEM-ZINC02606447

 MMsINC code: MMs02905892
Type: Neutral
Formula: C16H17N7O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(Nc2nc(O)nnc2C)cc1
InChI:   InChI=1/C16H17N7O3S/c1-9-8-14(18-11(3)17-9)23-27(25,26)13-6-4-12(5-7-13)19-15-10(2)21-22-16(24)20-15/h4-8H,1-3H3,(H,17,18,23)(H2,19,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.424 g/mol  logS: -3.4744  SlogP: 1.83686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162673  Sterimol/B1: 2.50197  Sterimol/B2: 3.78202  Sterimol/B3: 6.65885
  Sterimol/B4: 6.67152  Sterimol/L: 15.8792 
 
 Surface and Volume Properties
  Accessible surface: 621.603  Positive charged surface: 345.308  Negative charged surface: 276.295  Volume: 331
  Hydrophobic surface: 377.563  Hydrophilic surface: 244.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.