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PUBCHEM-ZINC05592341

 MMsINC code: MMs03316392
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1cc(nc1-c1ccc(OCCCCC)cc1)CC(O)=O
InChI:   InChI=1/C16H19NO3S/c1-2-3-4-9-20-14-7-5-12(6-8-14)16-17-13(11-21-16)10-15(18)19/h5-8,11H,2-4,9-10H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.73376  SlogP: 4.00617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153905  Sterimol/B1: 2.91653  Sterimol/B2: 3.15918  Sterimol/B3: 3.72966
  Sterimol/B4: 6.59797  Sterimol/L: 18.8703 
 
 Surface and Volume Properties
  Accessible surface: 590.679  Positive charged surface: 373.553  Negative charged surface: 217.126  Volume: 295.125
  Hydrophobic surface: 453.839  Hydrophilic surface: 136.84
 
 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


MMs03316393
PUBCHEM-ZINC05592341