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PUBCHEM-ZINC05592381

 MMsINC code: MMs03316465
Type: Neutral
Formula: C14H15NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(OCCC)cc1
InChI:   InChI=1/C14H15NO3S/c1-3-8-18-11-6-4-10(5-7-11)13-15-9(2)12(19-13)14(16)17/h4-7H,3,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.95524  SlogP: 3.60552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00899212  Sterimol/B1: 2.37725  Sterimol/B2: 2.51034  Sterimol/B3: 3.51102
  Sterimol/B4: 5.39462  Sterimol/L: 17.857 
 
 Surface and Volume Properties
  Accessible surface: 522.985  Positive charged surface: 312.041  Negative charged surface: 210.944  Volume: 259
  Hydrophobic surface: 388.532  Hydrophilic surface: 134.453
 
 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


MMs03316466
PUBCHEM-ZINC05592381