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PUBCHEM-ZINC02173465

 MMsINC code: MMs02881097
Type: Neutral
Formula: C13H11NO2S
SMILES:   S(c1ccccc1[N+](=O)[O-])c1cc(ccc1)C
InChI:   InChI=1/C13H11NO2S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -5.49429  SlogP: 4.05442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165003  Sterimol/B1: 2.46907  Sterimol/B2: 3.48285  Sterimol/B3: 5.31945
  Sterimol/B4: 5.77149  Sterimol/L: 12.8654 
 
 Surface and Volume Properties
  Accessible surface: 449.35  Positive charged surface: 213.6  Negative charged surface: 235.75  Volume: 226.25
  Hydrophobic surface: 353.617  Hydrophilic surface: 95.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.