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NCID-ZINC05572953

 MMsINC code: MMs02476516
Type: Neutral
Formula: C11H14O2S
SMILES:   S(=O)(CC(O)(C=C)C)c1ccccc1
InChI:   InChI=1/C11H14O2S/c1-3-11(2,12)9-14(13)10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3/t11-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.29595  SlogP: 1.7312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105439  Sterimol/B1: 2.26723  Sterimol/B2: 3.01108  Sterimol/B3: 4.24765
  Sterimol/B4: 5.21364  Sterimol/L: 13.071 
 
 Surface and Volume Properties
  Accessible surface: 417.362  Positive charged surface: 242.612  Negative charged surface: 174.75  Volume: 206
  Hydrophobic surface: 296.301  Hydrophilic surface: 121.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.