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ENAMINE-ZINC02661417

 MMsINC code: MMs01282462
Type: Neutral
Formula: C9H10O4S
SMILES:   S(=O)(=O)(C)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C9H10O4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.96889  SlogP: 1.09672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822907  Sterimol/B1: 2.68462  Sterimol/B2: 3.22378  Sterimol/B3: 3.50099
  Sterimol/B4: 6.01083  Sterimol/L: 11.1352 
 
 Surface and Volume Properties
  Accessible surface: 387.005  Positive charged surface: 200.739  Negative charged surface: 186.266  Volume: 182
  Hydrophobic surface: 236.404  Hydrophilic surface: 150.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01282463
ENAMINE-ZINC02661417