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PUBCHEM-ZINC00246180

 MMsINC code: MMs02645166
Type: Neutral
Formula: C12H9NO4S
SMILES:   S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C12H9NO4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.273 g/mol  logS: -4.13966  SlogP: 2.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138885  Sterimol/B1: 2.15248  Sterimol/B2: 4.13391  Sterimol/B3: 4.71852
  Sterimol/B4: 5.44424  Sterimol/L: 12.7321 
 
 Surface and Volume Properties
  Accessible surface: 441.182  Positive charged surface: 163.365  Negative charged surface: 277.817  Volume: 219.25
  Hydrophobic surface: 302.282  Hydrophilic surface: 138.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.