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PUBCHEM-ZINC05592396

 MMsINC code: MMs03316494
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cccc(OC)c1OCCC
InChI:   InChI=1/C15H17NO4S/c1-4-8-20-12-10(6-5-7-11(12)19-3)14-16-9(2)13(21-14)15(17)18/h5-7H,4,8H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -4.00562  SlogP: 3.61412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460304  Sterimol/B1: 2.18376  Sterimol/B2: 2.44048  Sterimol/B3: 3.59722
  Sterimol/B4: 9.61262  Sterimol/L: 14.5102 
 
 Surface and Volume Properties
  Accessible surface: 535.672  Positive charged surface: 368.188  Negative charged surface: 167.484  Volume: 282.75
  Hydrophobic surface: 401.231  Hydrophilic surface: 134.441
 
 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


MMs03316495
PUBCHEM-ZINC05592396