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PUBCHEM-ZINC06523125

 MMsINC code: MMs03781311
Type: Neutral
Formula: C22H22O3S
SMILES:   S(C=1C(OC(=CC=1O)c1cc(ccc1)C)=O)c1ccccc1C(C)(C)C
InChI:   InChI=1/C22H22O3S/c1-14-8-7-9-15(12-14)18-13-17(23)20(21(24)25-18)26-19-11-6-5-10-16(19)22(2,3)4/h5-13,23H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.481 g/mol  logS: -8.04827  SlogP: 5.75212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671496  Sterimol/B1: 2.73361  Sterimol/B2: 3.05547  Sterimol/B3: 4.94028
  Sterimol/B4: 6.81883  Sterimol/L: 17.745 
 
 Surface and Volume Properties
  Accessible surface: 617.46  Positive charged surface: 356.663  Negative charged surface: 260.797  Volume: 355
  Hydrophobic surface: 476.076  Hydrophilic surface: 141.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.