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ENAMINE-ZINC05884864

 MMsINC code: MMs01644321
Type: Neutral
Formula: C11H14O2S
SMILES:   SC(Cc1cc(C)c(cc1)C)C(O)=O
InChI:   InChI=1/C11H14O2S/c1-7-3-4-9(5-8(7)2)6-10(14)11(12)13/h3-5,10,14H,6H2,1-2H3,(H,12,13)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -3.35205  SlogP: 2.22891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621462  Sterimol/B1: 3.20513  Sterimol/B2: 3.2471  Sterimol/B3: 3.39603
  Sterimol/B4: 4.98434  Sterimol/L: 12.8241 
 
 Surface and Volume Properties
  Accessible surface: 422.603  Positive charged surface: 232.249  Negative charged surface: 190.354  Volume: 203.75
  Hydrophobic surface: 287.628  Hydrophilic surface: 134.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01644322
ENAMINE-ZINC05884864