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MAYBRIDGE-ZINC00081638

 MMsINC code: MMs02128946
Type: Neutral
Formula: C8H8O5S
SMILES:   s1c(C(OC)=O)c(O)cc1C(OC)=O
InChI:   InChI=1/C8H8O5S/c1-12-7(10)5-3-4(9)6(14-5)8(11)13-2/h3,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.213 g/mol  logS: -1.74598  SlogP: 1.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145463  Sterimol/B1: 2.35036  Sterimol/B2: 2.4385  Sterimol/B3: 2.81533
  Sterimol/B4: 5.72103  Sterimol/L: 13.1136 
 
 Surface and Volume Properties
  Accessible surface: 405.314  Positive charged surface: 263.858  Negative charged surface: 141.456  Volume: 178.625
  Hydrophobic surface: 277.595  Hydrophilic surface: 127.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.