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NCID-ZINC04804134

 MMsINC code: MMs02408417
Type: Ionized
Formula: C16H9N3O9S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2cc([N+](=O
)[O-])ccc2)c1O
InChI:   InChI=1/C16H11N3O9S2/c20-16-14(30(26,27)28)7-9-6-12(29(23,24)25)4-5-13(9)15(16)18-17-10-2-1-3-11(8-10)19(21)22/h1-8,20H,(H,23,24,25)(H,26,27,28)/p-2/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.392 g/mol  logS: -5.82702  SlogP: 2.6772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257635  Sterimol/B1: 2.79453  Sterimol/B2: 3.95476  Sterimol/B3: 4.0635
  Sterimol/B4: 8.93772  Sterimol/L: 16.8829 
 
 Surface and Volume Properties
  Accessible surface: 610.891  Positive charged surface: 162.638  Negative charged surface: 438.269  Volume: 325.5
  Hydrophobic surface: 284.558  Hydrophilic surface: 326.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02408416
NCID-ZINC04804134