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KEYORGANICS-ZINC00116124

 MMsINC code: MMs02092509
Type: Neutral
Formula: C7H8O4S
SMILES:   s1c(C(OC)=O)c(O)cc1OC
InChI:   InChI=1/C7H8O4S/c1-10-5-3-4(8)6(12-5)7(9)11-2/h3,8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.57297  SlogP: 1.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229898  Sterimol/B1: 2.39945  Sterimol/B2: 2.43874  Sterimol/B3: 2.47475
  Sterimol/B4: 5.91467  Sterimol/L: 11.9945 
 
 Surface and Volume Properties
  Accessible surface: 370.25  Positive charged surface: 259.504  Negative charged surface: 110.746  Volume: 156.375
  Hydrophobic surface: 273.762  Hydrophilic surface: 96.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.