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PUBCHEM-ZINC05592520

 MMsINC code: MMs03316652
Type: Neutral
Formula: C22H23NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C22H23NO3S/c1-13(2)19-10-9-18(11-14(19)3)26-12-16-5-7-17(8-6-16)21-23-15(4)20(27-21)22(24)25/h5-11,13H,12H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -7.17244  SlogP: 6.09394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429919  Sterimol/B1: 2.22031  Sterimol/B2: 3.94497  Sterimol/B3: 4.52185
  Sterimol/B4: 6.07684  Sterimol/L: 21.5021 
 
 Surface and Volume Properties
  Accessible surface: 677.081  Positive charged surface: 399.22  Negative charged surface: 277.861  Volume: 368
  Hydrophobic surface: 522.634  Hydrophilic surface: 154.447
 
 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


MMs03316653
PUBCHEM-ZINC05592520