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PUBCHEM-ZINC05453866

 MMsINC code: MMs03273673
Type: Neutral
Formula: C11H16OS
SMILES:   S(=O)(CCC(C)C)c1ccccc1
InChI:   InChI=1/C11H16OS/c1-10(2)8-9-13(12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -3.23447  SlogP: 2.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710131  Sterimol/B1: 2.87433  Sterimol/B2: 3.46541  Sterimol/B3: 3.49996
  Sterimol/B4: 4.21248  Sterimol/L: 13.6479 
 
 Surface and Volume Properties
  Accessible surface: 426.008  Positive charged surface: 271.432  Negative charged surface: 154.576  Volume: 206
  Hydrophobic surface: 342.22  Hydrophilic surface: 83.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.