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NCID-ZINC01747051

 MMsINC code: MMs02361036
Type: Neutral
Formula: C8H9NO5S
SMILES:   S(OCC)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H9NO5S/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -2.89757  SlogP: 1.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134294  Sterimol/B1: 2.46092  Sterimol/B2: 2.88038  Sterimol/B3: 5.00937
  Sterimol/B4: 5.50082  Sterimol/L: 12.658 
 
 Surface and Volume Properties
  Accessible surface: 394.595  Positive charged surface: 166.193  Negative charged surface: 228.402  Volume: 182.125
  Hydrophobic surface: 214.379  Hydrophilic surface: 180.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.