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PUBCHEM-ZINC05592627

MMsINC code: MMs03316775

Type: Neutral
Formula: C14H15NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1cccc(C)c1C)C
InChI:   InChI=1/C14H15NO3S/c1-8-5-4-6-11(9(8)2)18-7-12-15-10(3)13(19-12)14(16)17/h4-6H,7H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=61.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -2.97471  SlogP: 3.61196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771295  Sterimol/B1: 2.73979  Sterimol/B2: 4.15676  Sterimol/B3: 4.25182
  Sterimol/B4: 5.96487  Sterimol/L: 15.5418 
 
 Surface and Volume Properties
  Accessible surface: 517.76  Positive charged surface: 295.792  Negative charged surface: 221.967  Volume: 257
  Hydrophobic surface: 407.361  Hydrophilic surface: 110.399
 
 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


MMs03316776
PUBCHEM-ZINC05592627