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KEYORGANICS-ZINC02561381

 MMsINC code: MMs02110713
Type: Neutral
Formula: C11H14OS
SMILES:   S(C(C=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C11H14OS/c1-9-4-6-10(7-5-9)13-11(2,3)8-12/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -3.56717  SlogP: 3.06462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0897238  Sterimol/B1: 2.60426  Sterimol/B2: 3.60155  Sterimol/B3: 3.66044
  Sterimol/B4: 4.26928  Sterimol/L: 12.5623 
 
 Surface and Volume Properties
  Accessible surface: 399.693  Positive charged surface: 232.512  Negative charged surface: 167.181  Volume: 201
  Hydrophobic surface: 291.066  Hydrophilic surface: 108.627
 
 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.