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PUBCHEM-ZINC03200328

 MMsINC code: MMs03007450
Type: Neutral
Formula: C12H8INO4S
SMILES:   Ic1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H8INO4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.169 g/mol  logS: -5.13118  SlogP: 3.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154527  Sterimol/B1: 2.42071  Sterimol/B2: 4.47464  Sterimol/B3: 4.7583
  Sterimol/B4: 4.81693  Sterimol/L: 14.7816 
 
 Surface and Volume Properties
  Accessible surface: 487.811  Positive charged surface: 137.943  Negative charged surface: 349.868  Volume: 249.875
  Hydrophobic surface: 347.804  Hydrophilic surface: 140.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.