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BACHEM-ZINC02526318

MMsINC code: MMs00483478

Type: Neutral
Formula: C16H22O3S
SMILES:   S(Cc1ccc(OC)cc1)C1(CCCCC1)CC(O)=O
InChI:   InChI=1/C16H22O3S/c1-19-14-7-5-13(6-8-14)12-20-16(11-15(17)18)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.4603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.7496  SlogP: 4.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616195  Sterimol/B1: 3.07981  Sterimol/B2: 3.21289  Sterimol/B3: 3.63913
  Sterimol/B4: 6.40825  Sterimol/L: 16.4538 
 
 Surface and Volume Properties
  Accessible surface: 529.474  Positive charged surface: 364.478  Negative charged surface: 164.996  Volume: 285.75
  Hydrophobic surface: 419.005  Hydrophilic surface: 110.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00483479
BACHEM-ZINC02526318