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PUBCHEM-ZINC05592509

 MMsINC code: MMs03316630
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cccc(C)c1C
InChI:   InChI=1/C20H19NO3S/c1-12-5-4-6-17(13(12)2)24-11-15-7-9-16(10-8-15)19-21-14(3)18(25-19)20(22)23/h4-10H,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.82855  SlogP: 5.27896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554882  Sterimol/B1: 2.45143  Sterimol/B2: 4.18933  Sterimol/B3: 4.22175
  Sterimol/B4: 6.08181  Sterimol/L: 19.5476 
 
 Surface and Volume Properties
  Accessible surface: 627.709  Positive charged surface: 357.452  Negative charged surface: 270.257  Volume: 336.875
  Hydrophobic surface: 519.567  Hydrophilic surface: 108.142
 
 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


MMs03316631
PUBCHEM-ZINC05592509