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NCID-ZINC04773046

 MMsINC code: MMs02403213
Type: Neutral
Formula: C13H11N5O8S2
SMILES:   S(=O)(=O)(N\C(=N\S(=O)(=O)c1cc([N+](=O)[O-])ccc1)\N)c1ccc([N
+](=O)[O-])cc1
InChI:   InChI=1/C13H11N5O8S2/c14-13(15-27(23,24)11-6-4-9(5-7-11)17(19)20)16-28(25,26)12-3-1-2-10(8-12)18(21)22/h1-8H,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.39 g/mol  logS: -5.47945  SlogP: 0.4849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168302  Sterimol/B1: 3.52585  Sterimol/B2: 4.24284  Sterimol/B3: 5.07609
  Sterimol/B4: 7.58427  Sterimol/L: 13.9954 
 
 Surface and Volume Properties
  Accessible surface: 562.981  Positive charged surface: 191.751  Negative charged surface: 371.23  Volume: 314
  Hydrophobic surface: 208.394  Hydrophilic surface: 354.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.