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CHEMBRIDGE-ZINC01172841

 MMsINC code: MMs00679638
Type: Neutral
Formula: C24H17FN4O2S
SMILES:   s1cc(nc1)-c1nc2c(n1CC(=O)Nc1ccc(Oc3ccc(F)cc3)cc1)cccc2
InChI:   InChI=1/C24H17FN4O2S/c25-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)27-23(30)13-29-22-4-2-1-3-20(22)28-24(29)21-14-32-15-26-21/h1-12,14-15H,13H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.49 g/mol  logS: -7.2968  SlogP: 5.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109755  Sterimol/B1: 2.52066  Sterimol/B2: 4.59403  Sterimol/B3: 4.76283
  Sterimol/B4: 10.4034  Sterimol/L: 16.7968 
 
 Surface and Volume Properties
  Accessible surface: 713.666  Positive charged surface: 380.109  Negative charged surface: 333.556  Volume: 396.75
  Hydrophobic surface: 630.061  Hydrophilic surface: 83.605
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.