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IBS-ZINC02425300

 MMsINC code: MMs01859895
Type: Neutral
Formula: C26H22FN5O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCNC(=O)c2ccc(F)cc2)c1N)cccc3)c1ccc(
cc1)C
InChI:   InChI=1/C26H22FN5O3S/c1-16-6-12-19(13-7-16)36(34,35)23-22-25(31-21-5-3-2-4-20(21)30-22)32(24(23)28)15-14-29-26(33)17-8-10-18(27)11-9-17/h2-13H,14-15,28H2,1H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.558 g/mol  logS: -7.25247  SlogP: 4.14342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667882  Sterimol/B1: 2.35511  Sterimol/B2: 2.73088  Sterimol/B3: 6.47
  Sterimol/B4: 11.3172  Sterimol/L: 20.8287 
 
 Surface and Volume Properties
  Accessible surface: 784.99  Positive charged surface: 419.057  Negative charged surface: 365.933  Volume: 448
  Hydrophobic surface: 623.044  Hydrophilic surface: 161.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.