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PUBCHEM-ZINC06512156

 MMsINC code: MMs03776972
Type: Neutral
Formula: C12H9N5O4S
SMILES:   S(O)(=O)(=O)c1ccc(N=NC2=C3NNN=C3C=CC2=O)cc1
InChI:   InChI=1/C12H9N5O4S/c18-10-6-5-9-11(16-17-14-9)12(10)15-13-7-1-3-8(4-2-7)22(19,20)21/h1-6,16-17H,(H,19,20,21)/b15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.301 g/mol  logS: -3.379  SlogP: 0.2656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00957214  Sterimol/B1: 2.48094  Sterimol/B2: 3.10966  Sterimol/B3: 3.56047
  Sterimol/B4: 6.10928  Sterimol/L: 16.1366 
 
 Surface and Volume Properties
  Accessible surface: 501.043  Positive charged surface: 226.021  Negative charged surface: 275.022  Volume: 249.375
  Hydrophobic surface: 243.091  Hydrophilic surface: 257.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03776973
PUBCHEM-ZINC06512156