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PUBCHEM-ZINC05624568

 MMsINC code: MMs03327025
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S1\C(=C/C(=C/c2ccccc2)/C)\C(=O)N=C1Nc1ccc(O)cc1
InChI:   InChI=1/C19H16N2O2S/c1-13(11-14-5-3-2-4-6-14)12-17-18(23)21-19(24-17)20-15-7-9-16(22)10-8-15/h2-12,22H,1H3,(H,20,21,23)/b13-11-,17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -5.79701  SlogP: 4.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328617  Sterimol/B1: 2.07656  Sterimol/B2: 3.3286  Sterimol/B3: 3.7433
  Sterimol/B4: 8.62583  Sterimol/L: 17.5692 
 
 Surface and Volume Properties
  Accessible surface: 585.653  Positive charged surface: 316.52  Negative charged surface: 269.133  Volume: 316.125
  Hydrophobic surface: 426.407  Hydrophilic surface: 159.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.