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PUBCHEM-ZINC05650494

 MMsINC code: MMs03336781
Type: Neutral
Formula: C11H12O3S
SMILES:   S(=O)(\C=C\C(OCC)=O)c1ccccc1
InChI:   InChI=1/C11H12O3S/c1-2-14-11(12)8-9-15(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -2.683  SlogP: 1.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544692  Sterimol/B1: 3.21433  Sterimol/B2: 3.62911  Sterimol/B3: 3.69924
  Sterimol/B4: 4.07083  Sterimol/L: 15.6955 
 
 Surface and Volume Properties
  Accessible surface: 455.754  Positive charged surface: 267.9  Negative charged surface: 187.854  Volume: 210.75
  Hydrophobic surface: 342.872  Hydrophilic surface: 112.882
 
 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.