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ALFAAESAR-ZINC01752819

 MMsINC code: MMs00022130
Type: Neutral
Formula: C11H16O3S
SMILES:   S(OCC(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -2.9848  SlogP: 2.35632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156128  Sterimol/B1: 2.45238  Sterimol/B2: 3.53935  Sterimol/B3: 3.80775
  Sterimol/B4: 6.5765  Sterimol/L: 12.9969 
 
 Surface and Volume Properties
  Accessible surface: 443.051  Positive charged surface: 253.741  Negative charged surface: 189.31  Volume: 216.625
  Hydrophobic surface: 333.77  Hydrophilic surface: 109.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.