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PUBCHEM-ZINC05592502

 MMsINC code: MMs03316617
Type: Neutral
Formula: C19H17NO3S
SMILES:   s1cc(nc1-c1ccc(cc1)COc1ccccc1C)CC(O)=O
InChI:   InChI=1/C19H17NO3S/c1-13-4-2-3-5-17(13)23-11-14-6-8-15(9-7-14)19-20-16(12-24-19)10-18(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=77.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -5.10271  SlogP: 4.59099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650862  Sterimol/B1: 2.40759  Sterimol/B2: 2.47272  Sterimol/B3: 5.63898
  Sterimol/B4: 5.92736  Sterimol/L: 18.9521 
 
 Surface and Volume Properties
  Accessible surface: 614.021  Positive charged surface: 344.715  Negative charged surface: 269.306  Volume: 321.625
  Hydrophobic surface: 504.991  Hydrophilic surface: 109.03
 
 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


MMs03316618
PUBCHEM-ZINC05592502