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PUBCHEM-ZINC04797136

 MMsINC code: MMs03172825
Type: Neutral
Formula: C11H16O2S
SMILES:   S(O)(=O)c1ccc(cc1)CC(C)(C)C
InChI:   InChI=1/C11H16O2S/c1-11(2,3)8-9-4-6-10(7-5-9)14(12)13/h4-7H,8H2,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -4.11923  SlogP: 2.29007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117231  Sterimol/B1: 2.29377  Sterimol/B2: 2.75227  Sterimol/B3: 4.08529
  Sterimol/B4: 5.36442  Sterimol/L: 12.7196 
 
 Surface and Volume Properties
  Accessible surface: 416.937  Positive charged surface: 258.721  Negative charged surface: 158.216  Volume: 210
  Hydrophobic surface: 257.058  Hydrophilic surface: 159.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03172826
PUBCHEM-ZINC04797136