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IBS-ZINC02253455

 MMsINC code: MMs01815849
Type: Neutral
Formula: C24H17FN4O4S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2cc4OCOc4cc2)c1N)cccc3)c1ccc(F)cc1
InChI:   InChI=1/C24H17FN4O4S/c25-15-6-8-16(9-7-15)34(30,31)22-21-24(28-18-4-2-1-3-17(18)27-21)29(23(22)26)12-14-5-10-19-20(11-14)33-13-32-19/h1-11H,12-13,26H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.488 g/mol  logS: -6.56108  SlogP: 4.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247614  Sterimol/B1: 3.44702  Sterimol/B2: 3.70825  Sterimol/B3: 5.76764
  Sterimol/B4: 9.06152  Sterimol/L: 15.9417 
 
 Surface and Volume Properties
  Accessible surface: 685.882  Positive charged surface: 370.319  Negative charged surface: 315.563  Volume: 404.125
  Hydrophobic surface: 515.915  Hydrophilic surface: 169.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.