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PUBCHEM-ZINC00693101

 MMsINC code: MMs02729476
Type: Neutral
Formula: C26H26F4N2O4S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)c1cc(ccc1)C(F)(F)F)C
C1OCCC1
InChI:   InChI=1/C26H26F4N2O4S2/c27-21-10-8-19(9-11-21)15-31(17-23-6-3-13-37-23)25(33)18-32(16-22-5-2-12-36-22)38(34,35)24-7-1-4-20(14-24)26(28,29)30/h1,3-4,6-11,13-14,22H,2,5,12,15-18H2/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.628 g/mol  logS: -6.75404  SlogP: 6.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42094  Sterimol/B1: 2.40278  Sterimol/B2: 3.45957  Sterimol/B3: 9.24563
  Sterimol/B4: 10.6252  Sterimol/L: 14.5379 
 
 Surface and Volume Properties
  Accessible surface: 762.724  Positive charged surface: 391.187  Negative charged surface: 371.536  Volume: 481.125
  Hydrophobic surface: 617.725  Hydrophilic surface: 144.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.