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CHEMDIV-ZINC03028619

 MMsINC code: MMs00904771
Type: Neutral
Formula: C31H27F3N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(OCC)=O)Cc1ccc(cc1)C)c1cc(C(=O)Nc2cc
(F)c(F)cc2)c(F)cc1
InChI:   InChI=1/C31H27F3N2O5S/c1-3-41-31(38)23-10-8-22(9-11-23)19-36(18-21-6-4-20(2)5-7-21)42(39,40)25-13-15-27(32)26(17-25)30(37)35-24-12-14-28(33)29(34)16-24/h4-17H,3,18-19H2,1-2H3,(H,35,37)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.626 g/mol  logS: -8.87203  SlogP: 6.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11456  Sterimol/B1: 2.03652  Sterimol/B2: 4.99346  Sterimol/B3: 5.48475
  Sterimol/B4: 12.4634  Sterimol/L: 20.8618 
 
 Surface and Volume Properties
  Accessible surface: 845.112  Positive charged surface: 439.029  Negative charged surface: 406.083  Volume: 525.375
  Hydrophobic surface: 710.883  Hydrophilic surface: 134.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.