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PUBCHEM-ZINC03107518

MMsINC code: MMs02995129

Type: Neutral
Formula: C22H24S
SMILES:   s1c(-c2ccccc2)c(C(C)C)c(C(C)C)c1-c1ccccc1
InChI:   InChI=1/C22H24S/c1-15(2)19-20(16(3)4)22(18-13-9-6-10-14-18)23-21(19)17-11-7-5-8-12-17/h5-16H,1-4H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=247.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.5 g/mol  logS: -8.21081  SlogP: 7.3289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971299  Sterimol/B1: 2.31246  Sterimol/B2: 2.52969  Sterimol/B3: 4.90239
  Sterimol/B4: 7.68232  Sterimol/L: 15.9544 
 
 Surface and Volume Properties
  Accessible surface: 548.278  Positive charged surface: 297.89  Negative charged surface: 250.388  Volume: 333.625
  Hydrophobic surface: 479.006  Hydrophilic surface: 69.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.