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IBS-ZINC02221690

 MMsINC code: MMs01807306
Type: Neutral
Formula: C5H10O4S
SMILES:   S1(=O)(=O)CC(OC)C(O)C1
InChI:   InChI=1/C5H10O4S/c1-9-5-3-10(7,8)2-4(5)6/h4-6H,2-3H2,1H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.197 g/mol  logS: 0.20935  SlogP: -1.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161369  Sterimol/B1: 2.83286  Sterimol/B2: 3.33728  Sterimol/B3: 4.05886
  Sterimol/B4: 4.18839  Sterimol/L: 9.43794 
 
 Surface and Volume Properties
  Accessible surface: 325.558  Positive charged surface: 213.811  Negative charged surface: 111.747  Volume: 134.25
  Hydrophobic surface: 192.976  Hydrophilic surface: 132.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.