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PUBCHEM-ZINC03600995

 MMsINC code: MMs03018882
Type: Neutral
Formula: C4H10INO4S
SMILES:   ICS(=O)(=O)NC(CO)CO
InChI:   InChI=1/C4H10INO4S/c5-3-11(9,10)6-4(1-7)2-8/h4,6-8H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.097 g/mol  logS: -0.50769  SlogP: -1.3485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181777  Sterimol/B1: 2.54032  Sterimol/B2: 2.89617  Sterimol/B3: 3.71375
  Sterimol/B4: 4.64907  Sterimol/L: 11.8844 
 
 Surface and Volume Properties
  Accessible surface: 379.306  Positive charged surface: 201.406  Negative charged surface: 177.901  Volume: 170.5
  Hydrophobic surface: 215.838  Hydrophilic surface: 163.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.