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PUBCHEM-ZINC00050497

 MMsINC code: MMs02630346
Type: Neutral
Formula: C11H14O2S
SMILES:   S(=O)(=O)(CC=C(C)C)c1ccccc1
InChI:   InChI=1/C11H14O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.6826  SlogP: 2.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632464  Sterimol/B1: 2.43292  Sterimol/B2: 2.48068  Sterimol/B3: 4.38521
  Sterimol/B4: 5.47595  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 428.26  Positive charged surface: 232.292  Negative charged surface: 195.968  Volume: 205.375
  Hydrophobic surface: 359.075  Hydrophilic surface: 69.185
 
 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.