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PUBCHEM-ZINC05592527

 MMsINC code: MMs03316665
Type: Neutral
Formula: C23H25NO3S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -7.37421  SlogP: 6.26804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619975  Sterimol/B1: 3.4333  Sterimol/B2: 4.18425  Sterimol/B3: 4.2157
  Sterimol/B4: 6.47749  Sterimol/L: 20.2886 
 
 Surface and Volume Properties
  Accessible surface: 684.958  Positive charged surface: 405.21  Negative charged surface: 279.748  Volume: 385.875
  Hydrophobic surface: 524.996  Hydrophilic surface: 159.962
 
 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


MMs03316666
PUBCHEM-ZINC05592527