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PUBCHEM-ZINC04647637

 MMsINC code: MMs03145456
Type: Neutral
Formula: C26H22N4O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)N\N=C(\c1ccccc1)/c1nc
ccc1
InChI:   InChI=1/C26H22N4O4S/c1-34-22-15-13-21(14-16-22)30-35(32,33)23-11-7-10-20(18-23)26(31)29-28-25(19-8-3-2-4-9-19)24-12-5-6-17-27-24/h2-18,30H,1H3,(H,29,31)/b28-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.552 g/mol  logS: -6.21185  SlogP: 4.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729994  Sterimol/B1: 3.37086  Sterimol/B2: 3.88823  Sterimol/B3: 5.87562
  Sterimol/B4: 8.16343  Sterimol/L: 20.5006 
 
 Surface and Volume Properties
  Accessible surface: 774.164  Positive charged surface: 444.916  Negative charged surface: 329.248  Volume: 444.75
  Hydrophobic surface: 620.998  Hydrophilic surface: 153.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.