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PUBCHEM-ZINC01259074

MMsINC code: MMs02792228

Type: Neutral
Formula: C16H16O2S
SMILES:   SCCc1ccccc1-c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C16H16O2S/c17-16(18)11-12-5-7-14(8-6-12)15-4-2-1-3-13(15)9-10-19/h1-8,19H,9-11H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -4.86562  SlogP: 3.45294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983333  Sterimol/B1: 3.35013  Sterimol/B2: 3.45164  Sterimol/B3: 3.77602
  Sterimol/B4: 7.731  Sterimol/L: 14.7653 
 
 Surface and Volume Properties
  Accessible surface: 506.382  Positive charged surface: 294.334  Negative charged surface: 209.524  Volume: 265.875
  Hydrophobic surface: 359.644  Hydrophilic surface: 146.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02792229
PUBCHEM-ZINC01259074