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PUBCHEM-ZINC05592505

 MMsINC code: MMs03316623
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)CC
InChI:   InChI=1/C20H19NO3S/c1-3-14-6-10-17(11-7-14)24-12-15-4-8-16(9-5-15)19-21-13(2)18(25-19)20(22)23/h4-11H,3,12H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -6.1833  SlogP: 5.22449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280095  Sterimol/B1: 3.2375  Sterimol/B2: 3.52511  Sterimol/B3: 3.7345
  Sterimol/B4: 5.08502  Sterimol/L: 21.5359 
 
 Surface and Volume Properties
  Accessible surface: 642.396  Positive charged surface: 371.117  Negative charged surface: 271.279  Volume: 336.625
  Hydrophobic surface: 504.075  Hydrophilic surface: 138.321
 
 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


MMs03316624
PUBCHEM-ZINC05592505