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ASINEX-ZINC04592593

 MMsINC code: MMs00354238
Type: Neutral
Formula: C11H9N3O5S2
SMILES:   s1cccc1C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H9N3O5S2/c15-11(9-5-3-7-20-9)12-13-21(18,19)10-6-2-1-4-8(10)14(16)17/h1-7,13H,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.341 g/mol  logS: -4.15479  SlogP: 1.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130606  Sterimol/B1: 2.38637  Sterimol/B2: 4.23904  Sterimol/B3: 4.40776
  Sterimol/B4: 6.65731  Sterimol/L: 13.3163 
 
 Surface and Volume Properties
  Accessible surface: 494.627  Positive charged surface: 180.132  Negative charged surface: 314.495  Volume: 249.75
  Hydrophobic surface: 317.616  Hydrophilic surface: 177.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.