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CHEMBLOCK-ZINC00129567

 MMsINC code: MMs00500959
Type: Neutral
Formula: C8H8O6S
SMILES:   s1c(C(OC)=O)c(O)c(O)c1C(OC)=O
InChI:   InChI=1/C8H8O6S/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.212 g/mol  logS: -1.38403  SlogP: 0.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158546  Sterimol/B1: 2.33181  Sterimol/B2: 2.41164  Sterimol/B3: 2.54803
  Sterimol/B4: 5.88623  Sterimol/L: 13.1091 
 
 Surface and Volume Properties
  Accessible surface: 414.365  Positive charged surface: 279.317  Negative charged surface: 135.048  Volume: 184.125
  Hydrophobic surface: 251.939  Hydrophilic surface: 162.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.