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ENAMINE-ZINC03216216

 MMsINC code: MMs01310174
Type: Neutral
Formula: C23H17F3N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(ccc3)C(F)(F
)F)ccc2)cc1
InChI:   InChI=1/C23H17F3N4O5S3/c24-23(25,26)16-4-2-5-18(14-16)29-38(34,35)20-6-1-3-15(13-20)21(31)28-17-7-9-19(10-8-17)37(32,33)30-22-27-11-12-36-22/h1-14,29H,(H,27,30)(H,28,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.604 g/mol  logS: -7.20647  SlogP: 5.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744675  Sterimol/B1: 2.31093  Sterimol/B2: 5.45904  Sterimol/B3: 5.5755
  Sterimol/B4: 7.3416  Sterimol/L: 20.7959 
 
 Surface and Volume Properties
  Accessible surface: 777.855  Positive charged surface: 332.661  Negative charged surface: 445.194  Volume: 448.875
  Hydrophobic surface: 446.342  Hydrophilic surface: 331.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.