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PUBCHEM-ZINC02606443

 MMsINC code: MMs02905889
Type: Neutral
Formula: C13H12N6O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(Nc2nc(O)nnc2C)cc1
InChI:   InChI=1/C13H12N6O3S2/c1-8-11(16-12(20)18-17-8)15-9-2-4-10(5-3-9)24(21,22)19-13-14-6-7-23-13/h2-7H,1H3,(H,14,19)(H2,15,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.41 g/mol  logS: -3.42597  SlogP: 1.88652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148262  Sterimol/B1: 2.43879  Sterimol/B2: 4.126  Sterimol/B3: 5.58389
  Sterimol/B4: 6.13376  Sterimol/L: 14.1752 
 
 Surface and Volume Properties
  Accessible surface: 550.295  Positive charged surface: 292.37  Negative charged surface: 257.925  Volume: 289.875
  Hydrophobic surface: 300.362  Hydrophilic surface: 249.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.