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PUBCHEM-ZINC05592744

 MMsINC code: MMs03316936
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1c(C)c(ccc1C)C)C
InChI:   InChI=1/C16H19NO3S/c1-9-5-6-10(2)14(11(9)3)20-8-7-13-17-12(4)15(21-13)16(18)19/h5-6H,7-8H2,1-4H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.19665  SlogP: 3.69645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704474  Sterimol/B1: 2.45053  Sterimol/B2: 2.45951  Sterimol/B3: 4.7079
  Sterimol/B4: 7.26556  Sterimol/L: 15.4626 
 
 Surface and Volume Properties
  Accessible surface: 559.093  Positive charged surface: 333.233  Negative charged surface: 225.86  Volume: 292
  Hydrophobic surface: 455.554  Hydrophilic surface: 103.539
 
 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


MMs03316937
PUBCHEM-ZINC05592744