logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01721554

 MMsINC code: MMs02346281
Type: Neutral
Formula: C5H11IO5S
SMILES:   ICC(O)C(O)COS(=O)(=O)C
InChI:   InChI=1/C5H11IO5S/c1-12(9,10)11-3-5(8)4(7)2-6/h4-5,7-8H,2-3H2,1H3/t4-,5+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=41.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.108 g/mol  logS: -1.35946  SlogP: -0.8806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091138  Sterimol/B1: 2.44094  Sterimol/B2: 2.80184  Sterimol/B3: 3.39186
  Sterimol/B4: 4.59166  Sterimol/L: 13.0675 
 
 Surface and Volume Properties
  Accessible surface: 408.333  Positive charged surface: 179.272  Negative charged surface: 229.061  Volume: 181.75
  Hydrophobic surface: 248.46  Hydrophilic surface: 159.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.