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NCID-ZINC04804134

 MMsINC code: MMs02408416
Type: Neutral
Formula: C16H11N3O9S2
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)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.408 g/mol  logS: -5.68398  SlogP: 2.231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134653  Sterimol/B1: 2.56718  Sterimol/B2: 3.00829  Sterimol/B3: 3.21391
  Sterimol/B4: 9.60364  Sterimol/L: 18.0995 
 
 Surface and Volume Properties
  Accessible surface: 629.885  Positive charged surface: 227.118  Negative charged surface: 391.695  Volume: 330.875
  Hydrophobic surface: 291.016  Hydrophilic surface: 338.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02408417
NCID-ZINC04804134