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NCID-ZINC01585150

 MMsINC code: MMs02241610
Type: Neutral
Formula: C7H4N2O5S
SMILES:   S1(=O)(=O)NC(=O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C7H4N2O5S/c10-7-5-3-4(9(11)12)1-2-6(5)15(13,14)8-7/h1-3H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.184 g/mol  logS: -2.72269  SlogP: 0.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295335  Sterimol/B1: 2.96393  Sterimol/B2: 3.06514  Sterimol/B3: 3.067
  Sterimol/B4: 5.63547  Sterimol/L: 11.076 
 
 Surface and Volume Properties
  Accessible surface: 358.28  Positive charged surface: 117.417  Negative charged surface: 240.863  Volume: 159.375
  Hydrophobic surface: 113.911  Hydrophilic surface: 244.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.