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CHEMBRIDGE-ZINC02930666

 MMsINC code: MMs00741887
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S\1\C(=C\C=C\c2ccccc2)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C19H16N2O2S/c1-23-16-12-10-15(11-13-16)20-19-21-18(22)17(24-19)9-5-8-14-6-3-2-4-7-14/h2-13H,1H3,(H,20,21,22)/b8-5+,17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -5.87894  SlogP: 4.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107221  Sterimol/B1: 2.55407  Sterimol/B2: 3.24008  Sterimol/B3: 3.47542
  Sterimol/B4: 5.38219  Sterimol/L: 21.0464 
 
 Surface and Volume Properties
  Accessible surface: 611.153  Positive charged surface: 325.472  Negative charged surface: 285.681  Volume: 319.125
  Hydrophobic surface: 482.964  Hydrophilic surface: 128.189
 
 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.