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PUBCHEM-ZINC02684922

 MMsINC code: MMs02909797
Type: Neutral
Formula: C9H8N2O6S
SMILES:   S(CC(OC)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O6S/c1-17-9(12)5-18-8-3-2-6(10(13)14)4-7(8)11(15)16/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.237 g/mol  logS: -4.39491  SlogP: 1.7681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00943105  Sterimol/B1: 2.37505  Sterimol/B2: 2.37661  Sterimol/B3: 3.97142
  Sterimol/B4: 5.56929  Sterimol/L: 15.3442 
 
 Surface and Volume Properties
  Accessible surface: 453.196  Positive charged surface: 208.391  Negative charged surface: 244.806  Volume: 211
  Hydrophobic surface: 229.592  Hydrophilic surface: 223.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.