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NCID-ZINC04683083

 MMsINC code: MMs02392723
Type: Neutral
Formula: C16H11N3O9S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(O)c2c1cccc2S(O)
(=O)=O
InChI:   InChI=1/C16H11N3O9S2/c20-16-12(18-17-9-4-6-10(7-5-9)19(21)22)8-14(30(26,27)28)11-2-1-3-13(15(11)16)29(23,24)25/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)=103.939 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: 0.0105558  Sterimol/B1: 3.0158  Sterimol/B2: 3.17446  Sterimol/B3: 6.23138
  Sterimol/B4: 6.50814  Sterimol/L: 17.843 
 
 Surface and Volume Properties
  Accessible surface: 618.356  Positive charged surface: 230.235  Negative charged surface: 377.261  Volume: 330.125
  Hydrophobic surface: 300.457  Hydrophilic surface: 317.899
 
 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


MMs02392724
NCID-ZINC04683083