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PUBCHEM-ZINC05332504

 MMsINC code: MMs03242421
Type: Neutral
Formula: C10H14OS
SMILES:   SC(C(O)c1ccc(cc1)C)C
InChI:   InChI=1/C10H14OS/c1-7-3-5-9(6-4-7)10(11)8(2)12/h3-6,8,10-12H,1-2H3/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.287 g/mol  logS: -2.94549  SlogP: 2.44222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112451  Sterimol/B1: 2.86299  Sterimol/B2: 3.30269  Sterimol/B3: 4.0523
  Sterimol/B4: 4.23132  Sterimol/L: 12.4154 
 
 Surface and Volume Properties
  Accessible surface: 386.203  Positive charged surface: 215.933  Negative charged surface: 170.27  Volume: 185.75
  Hydrophobic surface: 286.079  Hydrophilic surface: 100.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.