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PUBCHEM-ZINC05488345

 MMsINC code: MMs03283850
Type: Neutral
Formula: C17H18O3S
SMILES:   S1(=O)(=O)CC(C(O)C(C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18O3S/c18-17-15(13-7-3-1-4-8-13)11-21(19,20)12-16(17)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.05587  SlogP: 2.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130782  Sterimol/B1: 2.59362  Sterimol/B2: 3.72778  Sterimol/B3: 3.95322
  Sterimol/B4: 7.2885  Sterimol/L: 13.6173 
 
 Surface and Volume Properties
  Accessible surface: 474.428  Positive charged surface: 260.359  Negative charged surface: 214.069  Volume: 276
  Hydrophobic surface: 391.734  Hydrophilic surface: 82.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.