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NCID-ZINC05048318

 MMsINC code: MMs02432617
Type: Neutral
Formula: C9H11I2NO2S
SMILES:   ICC(NS(=O)(=O)c1ccccc1)CI
InChI:   InChI=1/C9H11I2NO2S/c10-6-8(7-11)12-15(13,14)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.066 g/mol  logS: -4.8394  SlogP: 2.2035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211957  Sterimol/B1: 3.10288  Sterimol/B2: 4.27282  Sterimol/B3: 4.32105
  Sterimol/B4: 5.50832  Sterimol/L: 11.8579 
 
 Surface and Volume Properties
  Accessible surface: 433.836  Positive charged surface: 186.075  Negative charged surface: 247.761  Volume: 245
  Hydrophobic surface: 370.445  Hydrophilic surface: 63.391
 
 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.