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CHEMDIV-ZINC00192779

 MMsINC code: MMs00837578
Type: Neutral
Formula: C10H10O4S
SMILES:   s1c(ccc1C=C(C(O)=O)C(O)=O)CC
InChI:   InChI=1/C10H10O4S/c1-2-6-3-4-7(15-6)5-8(9(11)12)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -2.18736  SlogP: 1.86307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468891  Sterimol/B1: 2.47749  Sterimol/B2: 3.20177  Sterimol/B3: 3.50851
  Sterimol/B4: 5.4231  Sterimol/L: 13.2528 
 
 Surface and Volume Properties
  Accessible surface: 411.77  Positive charged surface: 249.559  Negative charged surface: 162.211  Volume: 197.25
  Hydrophobic surface: 226.192  Hydrophilic surface: 185.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00837579
CHEMDIV-ZINC00192779