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NCID-ZINC04921643

 MMsINC code: MMs02416533
Type: Neutral
Formula: C6H4N4O4S
SMILES:   S(=O)(=O)(N=[N+]=[N-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C6H4N4O4S/c7-8-9-15(13,14)6-4-2-1-3-5(6)10(11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.188 g/mol  logS: -2.59384  SlogP: 1.5938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656136  Sterimol/B1: 2.52565  Sterimol/B2: 3.6608  Sterimol/B3: 3.98074
  Sterimol/B4: 4.86345  Sterimol/L: 11.9497 
 
 Surface and Volume Properties
  Accessible surface: 361.289  Positive charged surface: 96.0927  Negative charged surface: 265.196  Volume: 162
  Hydrophobic surface: 155.505  Hydrophilic surface: 205.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.