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PUBCHEM-ZINC05592395

 MMsINC code: MMs03316492
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OC(C)C)cc1
InChI:   InChI=1/C15H17NO4S/c1-8(2)20-11-6-5-10(7-12(11)19-4)14-16-9(3)13(21-14)15(17)18/h5-8H,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -4.13106  SlogP: 3.61252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270212  Sterimol/B1: 2.27293  Sterimol/B2: 3.14796  Sterimol/B3: 3.40099
  Sterimol/B4: 8.56535  Sterimol/L: 16.2651 
 
 Surface and Volume Properties
  Accessible surface: 552.332  Positive charged surface: 359.359  Negative charged surface: 192.973  Volume: 280.625
  Hydrophobic surface: 393.906  Hydrophilic surface: 158.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316493
PUBCHEM-ZINC05592395