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CHEMBLOCK-ZINC00269636

 MMsINC code: MMs00503930
Type: Neutral
Formula: C8H8O4S
SMILES:   s1cc2OCCOc2c1C(OC)=O
InChI:   InChI=1/C8H8O4S/c1-10-8(9)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.82288  SlogP: 1.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361052  Sterimol/B1: 2.87717  Sterimol/B2: 2.96077  Sterimol/B3: 3.61975
  Sterimol/B4: 5.14901  Sterimol/L: 12.3336 
 
 Surface and Volume Properties
  Accessible surface: 373.97  Positive charged surface: 256.621  Negative charged surface: 117.349  Volume: 166.75
  Hydrophobic surface: 316.981  Hydrophilic surface: 56.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.