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PUBCHEM-ZINC05592645

 MMsINC code: MMs03316811
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1ccc(cc1)C(CC)(C)C)C
InChI:   InChI=1/C17H21NO3S/c1-5-17(3,4)12-6-8-13(9-7-12)21-10-14-18-11(2)15(22-14)16(19)20/h6-9H,5,10H2,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=81.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.87512  SlogP: 4.68272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056646  Sterimol/B1: 2.48259  Sterimol/B2: 2.94547  Sterimol/B3: 4.57776
  Sterimol/B4: 4.78406  Sterimol/L: 18.1719 
 
 Surface and Volume Properties
  Accessible surface: 585.188  Positive charged surface: 347.583  Negative charged surface: 237.606  Volume: 308.5
  Hydrophobic surface: 417.213  Hydrophilic surface: 167.975
 
 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


MMs03316812
PUBCHEM-ZINC05592645