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PUBCHEM-ZINC06093037

 MMsINC code: MMs03539238
Type: Neutral
Formula: C28H21FN6O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C=C\c2cn(nc2-c2ccc(F)cc2)-c
2ccccc2)cc1
InChI:   InChI=1/C28H21FN6O3S/c29-22-10-7-20(8-11-22)27-21(19-35(33-27)24-5-2-1-3-6-24)9-16-26(36)32-23-12-14-25(15-13-23)39(37,38)34-28-30-17-4-18-31-28/h1-19H,(H,32,36)(H,30,31,34)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.579 g/mol  logS: -7.8712  SlogP: 4.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168851  Sterimol/B1: 2.50206  Sterimol/B2: 3.36436  Sterimol/B3: 3.98131
  Sterimol/B4: 12.7573  Sterimol/L: 22.0743 
 
 Surface and Volume Properties
  Accessible surface: 845.138  Positive charged surface: 430.234  Negative charged surface: 414.904  Volume: 477.75
  Hydrophobic surface: 657.4  Hydrophilic surface: 187.738
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.