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PUBCHEM-ZINC03030190

 MMsINC code: MMs02982926
Type: Neutral
Formula: C8H9NO4S2
SMILES:   s1ccc(SCC(OCC)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C8H9NO4S2/c1-2-13-7(10)5-15-6-3-4-14-8(6)9(11)12/h3-4H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: -3.8969  SlogP: 2.3115  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0151687  Sterimol/B1: 2.37702  Sterimol/B2: 2.37818  Sterimol/B3: 4.14582
  Sterimol/B4: 4.9973  Sterimol/L: 14.701 
 
 Surface and Volume Properties
  Accessible surface: 441.291  Positive charged surface: 205.816  Negative charged surface: 235.475  Volume: 200.375
  Hydrophobic surface: 273.565  Hydrophilic surface: 167.726
 
 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.