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ASINEX-ZINC04110721

 MMsINC code: MMs00304127
Type: Neutral
Formula: C4H8O6S2
SMILES:   S(O)(=O)(=O)C1CS(=O)(=O)CC1O
InChI:   InChI=1/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.61652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.234 g/mol  logS: 0.33144  SlogP: -2.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219336  Sterimol/B1: 3.0271  Sterimol/B2: 3.50591  Sterimol/B3: 3.55661
  Sterimol/B4: 4.42499  Sterimol/L: 9.40171 
 
 Surface and Volume Properties
  Accessible surface: 331.802  Positive charged surface: 164.994  Negative charged surface: 166.808  Volume: 144
  Hydrophobic surface: 111.093  Hydrophilic surface: 220.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00304128
ASINEX-ZINC04110721