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PUBCHEM-ZINC06426041

 MMsINC code: MMs03725588
Type: Neutral
Formula: C12H16O2S
SMILES:   S(Cc1ccc(cc1C)C)C(C(O)=O)C
InChI:   InChI=1/C12H16O2S/c1-8-4-5-11(9(2)6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -3.62121  SlogP: 3.27614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749887  Sterimol/B1: 3.41429  Sterimol/B2: 3.52569  Sterimol/B3: 3.61664
  Sterimol/B4: 4.9116  Sterimol/L: 14.4601 
 
 Surface and Volume Properties
  Accessible surface: 455.435  Positive charged surface: 269.002  Negative charged surface: 186.434  Volume: 225
  Hydrophobic surface: 319.457  Hydrophilic surface: 135.978
 
 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


MMs03725589
PUBCHEM-ZINC06426041