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NCID-ZINC05217863

 MMsINC code: MMs02450129
Type: Neutral
Formula: C7H6I2O2S
SMILES:   IC(I)S(=O)(=O)c1ccccc1
InChI:   InChI=1/C7H6I2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.997 g/mol  logS: -4.5786  SlogP: 3.0338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174508  Sterimol/B1: 3.63797  Sterimol/B2: 3.91578  Sterimol/B3: 4.12279
  Sterimol/B4: 4.12375  Sterimol/L: 10.3502 
 
 Surface and Volume Properties
  Accessible surface: 383.194  Positive charged surface: 106.064  Negative charged surface: 277.13  Volume: 202.5
  Hydrophobic surface: 323.676  Hydrophilic surface: 59.518
 
 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.