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NCID-ZINC04804130

 MMsINC code: MMs02408412
Type: Neutral
Formula: C16H11N3O9S2
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1ccc([N+](=O)
[O-])cc1
InChI:   InChI=1/C16H11N3O9S2/c20-13-6-1-9-7-12(29(23,24)25)8-14(30(26,27)28)15(9)16(13)18-17-10-2-4-11(5-3-10)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)=122.448 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: 0.0129561  Sterimol/B1: 2.69965  Sterimol/B2: 3.39888  Sterimol/B3: 4.65607
  Sterimol/B4: 6.40638  Sterimol/L: 18.0363 
 
 Surface and Volume Properties
  Accessible surface: 587.867  Positive charged surface: 226.11  Negative charged surface: 351.968  Volume: 330.625
  Hydrophobic surface: 265.665  Hydrophilic surface: 322.202
 
 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


MMs02408413
NCID-ZINC04804130