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MAYBRIDGE-ZINC01023989

 MMsINC code: MMs02147930
Type: Neutral
Formula: C22H15F6N5O2S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)-c1cnn(c1C)-c1ccccc1)c1cc(cc(c1)C(F)(F)
F)C(F)(F)F
InChI:   InChI=1/C22H15F6N5O2S/c1-13-18(12-30-33(13)16-5-3-2-4-6-16)19-7-8-29-20(31-19)32-36(34,35)17-10-14(21(23,24)25)9-15(11-17)22(26,27)28/h2-12H,1H3,(H,29,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.449 g/mol  logS: -7.5269  SlogP: 6.09912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934964  Sterimol/B1: 4.31051  Sterimol/B2: 4.99712  Sterimol/B3: 5.4712
  Sterimol/B4: 6.04802  Sterimol/L: 17.9866 
 
 Surface and Volume Properties
  Accessible surface: 710.061  Positive charged surface: 278.356  Negative charged surface: 431.705  Volume: 406
  Hydrophobic surface: 390.793  Hydrophilic surface: 319.268
 
 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.