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PUBCHEM-ZINC03209939

 MMsINC code: MMs03007965
Type: Neutral
Formula: C28H22F3N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)Nc1cc2c3c(n(c2c
c1)CC)cccc3
InChI:   InChI=1/C28H22F3N3O3S/c1-2-34-25-12-4-3-11-23(25)24-17-20(13-14-26(24)34)32-27(35)18-7-5-10-22(15-18)38(36,37)33-21-9-6-8-19(16-21)28(29,30)31/h3-17,33H,2H2,1H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.562 g/mol  logS: -8.43106  SlogP: 7.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675492  Sterimol/B1: 3.70826  Sterimol/B2: 5.04577  Sterimol/B3: 5.73763
  Sterimol/B4: 6.97188  Sterimol/L: 18.408 
 
 Surface and Volume Properties
  Accessible surface: 793.368  Positive charged surface: 366.811  Negative charged surface: 415.622  Volume: 464.25
  Hydrophobic surface: 550.333  Hydrophilic surface: 243.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.