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IBS-ZINC02286654

 MMsINC code: MMs01824069
Type: Neutral
Formula: C24H17F3N4O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2C(F)(F)F)c1N)cccc3)c1ccccc1
InChI:   InChI=1/C24H17F3N4O2S/c25-24(26,27)17-11-5-4-8-15(17)14-31-22(28)21(34(32,33)16-9-2-1-3-10-16)20-23(31)30-19-13-7-6-12-18(19)29-20/h1-13H,14,28H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.486 g/mol  logS: -7.36755  SlogP: 5.6445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13902  Sterimol/B1: 3.14118  Sterimol/B2: 3.45018  Sterimol/B3: 5.77611
  Sterimol/B4: 9.95825  Sterimol/L: 16.0561 
 
 Surface and Volume Properties
  Accessible surface: 682.107  Positive charged surface: 306.129  Negative charged surface: 375.978  Volume: 402.25
  Hydrophobic surface: 474.427  Hydrophilic surface: 207.68
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.