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PUBCHEM-ZINC05592755

 MMsINC code: MMs03316958
Type: Neutral
Formula: C18H23NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1c(cccc1C)C(C)(C)C)C
InChI:   InChI=1/C18H23NO3S/c1-11-7-6-8-13(18(3,4)5)15(11)22-10-9-14-19-12(2)16(23-14)17(20)21/h6-8H,9-10H2,1-5H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -4.26839  SlogP: 4.37711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920066  Sterimol/B1: 2.41736  Sterimol/B2: 3.4783  Sterimol/B3: 3.95841
  Sterimol/B4: 8.23183  Sterimol/L: 15.4009 
 
 Surface and Volume Properties
  Accessible surface: 583.103  Positive charged surface: 357.894  Negative charged surface: 225.21  Volume: 326.875
  Hydrophobic surface: 440.682  Hydrophilic surface: 142.421
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03316959
PUBCHEM-ZINC05592755