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ASINEX-ZINC03833469

 MMsINC code: MMs00290434
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1[N+](=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C14H14N2O6S/c1-21-10-3-6-12(7-4-10)23(19,20)15-13-8-5-11(22-2)9-14(13)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.34 g/mol  logS: -3.93771  SlogP: 2.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200887  Sterimol/B1: 2.31412  Sterimol/B2: 4.24958  Sterimol/B3: 5.29084
  Sterimol/B4: 8.18635  Sterimol/L: 12.4837 
 
 Surface and Volume Properties
  Accessible surface: 527.954  Positive charged surface: 301.38  Negative charged surface: 226.574  Volume: 279.375
  Hydrophobic surface: 365.581  Hydrophilic surface: 162.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.