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PUBCHEM-ZINC06247566

 MMsINC code: MMs03637235
Type: Neutral
Formula: C22H19N3O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C22H19N3O3S/c1-25(15-16-7-3-2-4-8-16)29(27,28)18-13-11-17(12-14-18)23-21-19-9-5-6-10-20(19)24-22(21)26/h2-14H,15H2,1H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -5.56651  SlogP: 3.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607177  Sterimol/B1: 2.20887  Sterimol/B2: 3.10006  Sterimol/B3: 5.03059
  Sterimol/B4: 5.87987  Sterimol/L: 20.1117 
 
 Surface and Volume Properties
  Accessible surface: 650.12  Positive charged surface: 357.471  Negative charged surface: 292.649  Volume: 370
  Hydrophobic surface: 510.601  Hydrophilic surface: 139.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.