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PUBCHEM-ZINC06490717

 MMsINC code: MMs03764524
Type: Neutral
Formula: C18H16N2O2S
SMILES:   s1cccc1C(=O)\C=C\c1cc(Cn2nccc2)c(OC)cc1
InChI:   InChI=1/C18H16N2O2S/c1-22-17-8-6-14(5-7-16(21)18-4-2-11-23-18)12-15(17)13-20-10-3-9-19-20/h2-12H,13H2,1H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -3.91851  SlogP: 4.164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519066  Sterimol/B1: 2.01881  Sterimol/B2: 3.40248  Sterimol/B3: 4.40122
  Sterimol/B4: 8.19042  Sterimol/L: 17.1609 
 
 Surface and Volume Properties
  Accessible surface: 591.317  Positive charged surface: 343.401  Negative charged surface: 247.916  Volume: 310.5
  Hydrophobic surface: 520.712  Hydrophilic surface: 70.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.