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PUBCHEM-ZINC05592527

 MMsINC code: MMs03316666
Type: Ionized
Formula: C23H24NO3S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(cc1C(C)(C)C)C
InChI:   InChI=1/C23H25NO3S/c1-14-6-11-19(18(12-14)23(3,4)5)27-13-16-7-9-17(10-8-16)21-24-15(2)20(28-21)22(25)26/h6-12H,13H2,1-5H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -7.63466  SlogP: 4.93334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636899  Sterimol/B1: 3.64003  Sterimol/B2: 3.86831  Sterimol/B3: 4.7239
  Sterimol/B4: 6.2582  Sterimol/L: 20.3466 
 
 Surface and Volume Properties
  Accessible surface: 684.629  Positive charged surface: 396.278  Negative charged surface: 288.352  Volume: 387.75
  Hydrophobic surface: 537.495  Hydrophilic surface: 147.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03316665
PUBCHEM-ZINC05592527