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PUBCHEM-ZINC05592737

 MMsINC code: MMs03316922
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(cc1C)C)C
InChI:   InChI=1/C15H17NO3S/c1-9-4-5-12(10(2)8-9)19-7-6-13-16-11(3)14(20-13)15(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.03618  SlogP: 3.38803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632976  Sterimol/B1: 2.39694  Sterimol/B2: 4.14363  Sterimol/B3: 4.26124
  Sterimol/B4: 6.53787  Sterimol/L: 16.537 
 
 Surface and Volume Properties
  Accessible surface: 551.072  Positive charged surface: 336.843  Negative charged surface: 214.229  Volume: 273.625
  Hydrophobic surface: 449.83  Hydrophilic surface: 101.242
 
 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


MMs03316923
PUBCHEM-ZINC05592737