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NCID-ZINC01557881

 MMsINC code: MMs02220965
Type: Neutral
Formula: C11H16OS
SMILES:   S(OCC(C)(C)C)c1ccccc1
InChI:   InChI=1/C11H16OS/c1-11(2,3)9-12-13-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -3.59336  SlogP: 3.7564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980197  Sterimol/B1: 2.33583  Sterimol/B2: 2.37627  Sterimol/B3: 4.86866
  Sterimol/B4: 4.87352  Sterimol/L: 13.2915 
 
 Surface and Volume Properties
  Accessible surface: 435.912  Positive charged surface: 264.857  Negative charged surface: 171.055  Volume: 207
  Hydrophobic surface: 379.957  Hydrophilic surface: 55.955
 
 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.