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PUBCHEM-ZINC03138911

 MMsINC code: MMs03000484
Type: Neutral
Formula: C12H9IN2O4S
SMILES:   Ic1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H9IN2O4S/c13-9-5-1-2-6-10(9)14-20(18,19)12-8-4-3-7-11(12)15(16)17/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.184 g/mol  logS: -4.82847  SlogP: 3.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171075  Sterimol/B1: 2.47457  Sterimol/B2: 3.36551  Sterimol/B3: 4.76803
  Sterimol/B4: 6.81462  Sterimol/L: 12.0491 
 
 Surface and Volume Properties
  Accessible surface: 477.352  Positive charged surface: 157.626  Negative charged surface: 319.726  Volume: 258
  Hydrophobic surface: 357.396  Hydrophilic surface: 119.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.