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NCID-ZINC05783465

 MMsINC code: MMs02497514
Type: Neutral
Formula: C11H15IO4S
SMILES:   [I+2](OS(=O)(=O)c1ccc(cc1)C)([O-])[CH-]CCC
InChI:   InChI=1/C11H19IO4S/c1-3-4-9-12(13)16-17(14,15)11-7-5-10(2)6-8-11/h5-8H,3-4,13H2,1-2,9H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.207 g/mol  logS: -4.60027  SlogP: 1.47321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870828  Sterimol/B1: 3.07367  Sterimol/B2: 3.65968  Sterimol/B3: 4.48973
  Sterimol/B4: 5.8827  Sterimol/L: 16.6856 
 
 Surface and Volume Properties
  Accessible surface: 532.691  Positive charged surface: 295.435  Negative charged surface: 237.256  Volume: 263.25
  Hydrophobic surface: 389.863  Hydrophilic surface: 142.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.