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PUBCHEM-ZINC00189331

 MMsINC code: MMs02637819
Type: Neutral
Formula: C12H9NO5S
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChI:   InChI=1/C12H9NO5S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.272 g/mol  logS: -3.77771  SlogP: 2.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140332  Sterimol/B1: 2.42303  Sterimol/B2: 3.51301  Sterimol/B3: 4.5515
  Sterimol/B4: 4.82057  Sterimol/L: 14.0611 
 
 Surface and Volume Properties
  Accessible surface: 453.231  Positive charged surface: 178.74  Negative charged surface: 274.491  Volume: 225.625
  Hydrophobic surface: 262.458  Hydrophilic surface: 190.773
 
 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.