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PUBCHEM-ZINC05532591

 MMsINC code: MMs03300360
Type: Ionized
Formula: C13H9N4O4S-
SMILES:   S(=O)(=O)([O-])c1cc(O)c(N=Nc2[nH]ccn2)c2c1cccc2
InChI:   InChI=1/C13H10N4O4S/c18-10-7-11(22(19,20)21)8-3-1-2-4-9(8)12(10)16-17-13-14-5-6-15-13/h1-7,18H,(H,14,15)(H,19,20,21)/p-1/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.305 g/mol  logS: -4.12116  SlogP: 2.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540155  Sterimol/B1: 2.76908  Sterimol/B2: 2.91918  Sterimol/B3: 3.45199
  Sterimol/B4: 7.51704  Sterimol/L: 14.6909 
 
 Surface and Volume Properties
  Accessible surface: 497.806  Positive charged surface: 227.919  Negative charged surface: 260.344  Volume: 256
  Hydrophobic surface: 274.713  Hydrophilic surface: 223.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  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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Parent related molecule:


MMs03300359
PUBCHEM-ZINC05532591