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PUBCHEM-ZINC00334059

 MMsINC code: MMs02657236
Type: Neutral
Formula: C11H7NO3S
SMILES:   s1ccc(C=O)c1-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H7NO3S/c13-7-8-5-6-16-11(8)9-3-1-2-4-10(9)12(14)15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -4.23015  SlogP: 3.1358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183696  Sterimol/B1: 2.41711  Sterimol/B2: 3.70878  Sterimol/B3: 4.75471
  Sterimol/B4: 6.5449  Sterimol/L: 11.5915 
 
 Surface and Volume Properties
  Accessible surface: 397.795  Positive charged surface: 158.147  Negative charged surface: 239.648  Volume: 199
  Hydrophobic surface: 278.421  Hydrophilic surface: 119.374
 
 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.