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PUBCHEM-ZINC03086338

 MMsINC code: MMs02991804
Type: Neutral
Formula: C11H14O2S
SMILES:   S(=O)(=O)(\C=C\CCC)c1ccccc1
InChI:   InChI=1/C11H14O2S/c1-2-3-7-10-14(12,13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.83594  SlogP: 2.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107915  Sterimol/B1: 2.87242  Sterimol/B2: 2.9234  Sterimol/B3: 4.55304
  Sterimol/B4: 5.85432  Sterimol/L: 13.1425 
 
 Surface and Volume Properties
  Accessible surface: 432.705  Positive charged surface: 243.316  Negative charged surface: 189.389  Volume: 206.375
  Hydrophobic surface: 343.249  Hydrophilic surface: 89.456
 
 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.