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PUBCHEM-ZINC05592528

 MMsINC code: MMs03316667
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)C(CC)(C)C
InChI:   InChI=1/C23H25NO3S/c1-5-23(3,4)18-10-12-19(13-11-18)27-14-16-6-8-17(9-7-16)21-24-15(2)20(28-21)22(25)26/h6-13H,5,14H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -7.72896  SlogP: 6.34972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311194  Sterimol/B1: 2.51285  Sterimol/B2: 4.18281  Sterimol/B3: 4.23111
  Sterimol/B4: 5.07066  Sterimol/L: 22.4295 
 
 Surface and Volume Properties
  Accessible surface: 699.484  Positive charged surface: 410.486  Negative charged surface: 288.998  Volume: 386.875
  Hydrophobic surface: 532.867  Hydrophilic surface: 166.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316668
PUBCHEM-ZINC05592528