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NCID-ZINC04802693

 MMsINC code: MMs02407654
Type: Neutral
Formula: C12H8I2S2
SMILES:   Ic1ccc(SSc2ccc(I)cc2)cc1
InChI:   InChI=1/C12H8I2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.136 g/mol  logS: -7.31698  SlogP: 5.6952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165247  Sterimol/B1: 2.70491  Sterimol/B2: 3.74764  Sterimol/B3: 4.72849
  Sterimol/B4: 5.58177  Sterimol/L: 14.531 
 
 Surface and Volume Properties
  Accessible surface: 514.065  Positive charged surface: 131.281  Negative charged surface: 382.784  Volume: 271.25
  Hydrophobic surface: 514.065  Hydrophilic surface: 0
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.