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PUBCHEM-ZINC06578973

 MMsINC code: MMs03806343
Type: Neutral
Formula: C10H9NO6S
SMILES:   S(=O)(=O)(\C=C/C(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H9NO6S/c1-17-10(12)6-7-18(15,16)9-5-3-2-4-8(9)11(13)14/h2-7H,1H3/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.249 g/mol  logS: -2.99654  SlogP: 1.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165907  Sterimol/B1: 2.47753  Sterimol/B2: 3.88438  Sterimol/B3: 4.40296
  Sterimol/B4: 5.72132  Sterimol/L: 11.7028 
 
 Surface and Volume Properties
  Accessible surface: 416.707  Positive charged surface: 214.264  Negative charged surface: 202.442  Volume: 209.875
  Hydrophobic surface: 288.705  Hydrophilic surface: 128.002
 
 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.