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NCID-ZINC01561324

 MMsINC code: MMs02223511
Type: Neutral
Formula: C8H4N2O4S4
SMILES:   s1ccc([N+](=O)[O-])c1SSc1sccc1[N+](=O)[O-]
InChI:   InChI=1/C8H4N2O4S4/c11-9(12)5-1-3-15-7(5)17-18-8-6(10(13)14)2-4-16-8/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.394 g/mol  logS: -6.84442  SlogP: 4.4254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986253  Sterimol/B1: 3.37278  Sterimol/B2: 3.63698  Sterimol/B3: 4.18788
  Sterimol/B4: 5.14134  Sterimol/L: 12.4087 
 
 Surface and Volume Properties
  Accessible surface: 446.875  Positive charged surface: 114.284  Negative charged surface: 332.591  Volume: 224.75
  Hydrophobic surface: 293.204  Hydrophilic surface: 153.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.