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PUBCHEM-ZINC02385724

 MMsINC code: MMs02886499
Type: Neutral
Formula: C11H7NO3S
SMILES:   s1c(ccc1C=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H7NO3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -4.38307  SlogP: 3.1358  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.71178e-07  Sterimol/B1: 2.17649  Sterimol/B2: 2.19351  Sterimol/B3: 2.48124
  Sterimol/B4: 4.89592  Sterimol/L: 14.2971 
 
 Surface and Volume Properties
  Accessible surface: 410.508  Positive charged surface: 153.583  Negative charged surface: 256.925  Volume: 197.25
  Hydrophobic surface: 264.151  Hydrophilic surface: 146.357
 
 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.