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CHEMBLOCK-ZINC04466315

 MMsINC code: MMs00552242
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S\1\C(=C/c2ccc(O)cc2)\C(=O)N(CC=C)/C/1=N\c1ccccc1
InChI:   InChI=1/C19H16N2O2S/c1-2-12-21-18(23)17(13-14-8-10-16(22)11-9-14)24-19(21)20-15-6-4-3-5-7-15/h2-11,13,22H,1,12H2/b17-13+,20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -5.03758  SlogP: 4.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113274  Sterimol/B1: 2.097  Sterimol/B2: 2.43766  Sterimol/B3: 6.24242
  Sterimol/B4: 7.62173  Sterimol/L: 15.6517 
 
 Surface and Volume Properties
  Accessible surface: 565.913  Positive charged surface: 309.563  Negative charged surface: 256.35  Volume: 316.875
  Hydrophobic surface: 400.026  Hydrophilic surface: 165.887
 
 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.