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PUBCHEM-ZINC05958241

 MMsINC code: MMs03461025
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1c2c(cccc2)c(O)c1N=Nc1cc(ccc1C)C
InChI:   InChI=1/C16H14N2OS/c1-10-7-8-11(2)13(9-10)17-18-16-15(19)12-5-3-4-6-14(12)20-16/h3-9,19H,1-2H3/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -5.36181  SlogP: 5.63914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674455  Sterimol/B1: 2.13102  Sterimol/B2: 2.4046  Sterimol/B3: 2.50544
  Sterimol/B4: 7.54668  Sterimol/L: 15.9912 
 
 Surface and Volume Properties
  Accessible surface: 530.202  Positive charged surface: 290.338  Negative charged surface: 234.304  Volume: 271.25
  Hydrophobic surface: 487.109  Hydrophilic surface: 43.093
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.