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PUBCHEM-ZINC00117240

 MMsINC code: MMs02633672
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(c1cc(cc(C)c1[N+](=O)[O-])C)c1ccccc1
InChI:   InChI=1/C14H13NO2S/c1-10-8-11(2)14(15(16)17)13(9-10)18-12-6-4-3-5-7-12/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -5.65476  SlogP: 4.36284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102165  Sterimol/B1: 2.10226  Sterimol/B2: 3.60946  Sterimol/B3: 3.77856
  Sterimol/B4: 7.86453  Sterimol/L: 13.366 
 
 Surface and Volume Properties
  Accessible surface: 474.51  Positive charged surface: 230.395  Negative charged surface: 244.114  Volume: 245.25
  Hydrophobic surface: 378.782  Hydrophilic surface: 95.728
 
 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.