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PUBCHEM-ZINC01024082

 MMsINC code: MMs02759476
Type: Neutral
Formula: C10H12O4S
SMILES:   s1c(C(OC)=O)c(C)c(C)c1C(OC)=O
InChI:   InChI=1/C10H12O4S/c1-5-6(2)8(10(12)14-4)15-7(5)9(11)13-3/h1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.42887  SlogP: 1.93814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229346  Sterimol/B1: 2.27179  Sterimol/B2: 2.51166  Sterimol/B3: 2.52035
  Sterimol/B4: 6.78555  Sterimol/L: 13.1253 
 
 Surface and Volume Properties
  Accessible surface: 434.879  Positive charged surface: 293.657  Negative charged surface: 141.221  Volume: 207.75
  Hydrophobic surface: 364.616  Hydrophilic surface: 70.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.