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PUBCHEM-ZINC05592511

 MMsINC code: MMs03316634
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1C)C
InChI:   InChI=1/C20H19NO3S/c1-12-4-9-17(13(2)10-12)24-11-15-5-7-16(8-6-15)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)=77.8378 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: 0.0524169  Sterimol/B1: 3.53735  Sterimol/B2: 4.12872  Sterimol/B3: 4.12936
  Sterimol/B4: 4.9207  Sterimol/L: 20.3775 
 
 Surface and Volume Properties
  Accessible surface: 635.444  Positive charged surface: 367.443  Negative charged surface: 268.001  Volume: 339.5
  Hydrophobic surface: 526.621  Hydrophilic surface: 108.823
 
 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


MMs03316635
PUBCHEM-ZINC05592511