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PUBCHEM-ZINC05464546

 MMsINC code: MMs03277240
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S\1\C(=C\c2ccccc2O)\C(=O)N(CC)/C/1=N\CC
InChI:   InChI=1/C14H16N2O2S/c1-3-15-14-16(4-2)13(18)12(19-14)9-10-7-5-6-8-11(10)17/h5-9,17H,3-4H2,1-2H3/b12-9-,15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.37191  SlogP: 2.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292604  Sterimol/B1: 2.43149  Sterimol/B2: 2.66082  Sterimol/B3: 3.11452
  Sterimol/B4: 6.44687  Sterimol/L: 15.2434 
 
 Surface and Volume Properties
  Accessible surface: 500.82  Positive charged surface: 300.103  Negative charged surface: 200.717  Volume: 259.125
  Hydrophobic surface: 334.009  Hydrophilic surface: 166.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.