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PUBCHEM-ZINC04576666

MMsINC code: MMs03136929

Type: Neutral
Formula: C22H22OS
SMILES:   S(=O)(=C(C(C)c1ccccc1)c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C22H24OS/c1-18(19-12-6-3-7-13-19)22(20-14-8-4-9-15-20)24(2,23)21-16-10-5-11-17-21/h3-18,22-23H,1-2H3/t18-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=235.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.483 g/mol  logS: -5.32525  SlogP: 5.34369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330293  Sterimol/B1: 2.29952  Sterimol/B2: 5.10223  Sterimol/B3: 5.21235
  Sterimol/B4: 6.96668  Sterimol/L: 13.5945 
 
 Surface and Volume Properties
  Accessible surface: 550.688  Positive charged surface: 334.239  Negative charged surface: 216.449  Volume: 343.375
  Hydrophobic surface: 499.354  Hydrophilic surface: 51.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.