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PUBCHEM-ZINC01811139

 MMsINC code: MMs02821469
Type: Neutral
Formula: C28H24FN5O2S2
SMILES:   s1c(cnc1NC(=O)CSc1nnc(n1-c1ccccc1)-c1ccc(OCC)cc1)Cc1ccc(F)cc
1
InChI:   InChI=1/C28H24FN5O2S2/c1-2-36-23-14-10-20(11-15-23)26-32-33-28(34(26)22-6-4-3-5-7-22)37-18-25(35)31-27-30-17-24(38-27)16-19-8-12-21(29)13-9-19/h3-15,17H,2,16,18H2,1H3,(H,30,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.663 g/mol  logS: -10.1063  SlogP: 6.25017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269505  Sterimol/B1: 2.89381  Sterimol/B2: 4.13255  Sterimol/B3: 4.45202
  Sterimol/B4: 8.19127  Sterimol/L: 26.2717 
 
 Surface and Volume Properties
  Accessible surface: 867.527  Positive charged surface: 504.254  Negative charged surface: 363.273  Volume: 492.5
  Hydrophobic surface: 705.575  Hydrophilic surface: 161.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.