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PUBCHEM-ZINC06193052

 MMsINC code: MMs03593067
Type: Neutral
Formula: C23H18N2O2S
SMILES:   S\1\C(=C/c2ccccc2O)\C(=O)N(Cc2ccccc2)/C/1=N\c1ccccc1
InChI:   InChI=1/C23H18N2O2S/c26-20-14-8-7-11-18(20)15-21-22(27)25(16-17-9-3-1-4-10-17)23(28-21)24-19-12-5-2-6-13-19/h1-15,26H,16H2/b21-15+,24-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -6.30925  SlogP: 5.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142193  Sterimol/B1: 2.54875  Sterimol/B2: 4.4189  Sterimol/B3: 4.71878
  Sterimol/B4: 9.22379  Sterimol/L: 15.6197 
 
 Surface and Volume Properties
  Accessible surface: 620.679  Positive charged surface: 328.773  Negative charged surface: 291.906  Volume: 364.625
  Hydrophobic surface: 508.938  Hydrophilic surface: 111.741
 
 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.