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MAYBRIDGE-ZINC00161367

MMsINC code: MMs02144220

Type: Neutral
Formula: C11H12O3S
SMILES:   S(CC(=O)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C11H12O3S/c1-8(12)7-15-10-6-4-3-5-9(10)11(13)14-2/h3-6H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -3.12672  SlogP: 2.1543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0171707  Sterimol/B1: 2.3759  Sterimol/B2: 2.51304  Sterimol/B3: 3.32854
  Sterimol/B4: 6.34614  Sterimol/L: 13.7417 
 
 Surface and Volume Properties
  Accessible surface: 439.007  Positive charged surface: 278.981  Negative charged surface: 160.026  Volume: 209.875
  Hydrophobic surface: 344.646  Hydrophilic surface: 94.361
 
 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.