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PUBCHEM-ZINC02153583

 MMsINC code: MMs02877212
Type: Neutral
Formula: C19H11F7N2O3S2
SMILES:   s1c(cc(NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)N)-c1cc
c(F)cc1
InChI:   InChI=1/C19H11F7N2O3S2/c20-12-3-1-9(2-4-12)15-8-14(16(32-15)17(27)29)28-33(30,31)13-6-10(18(21,22)23)5-11(7-13)19(24,25)26/h1-8,28H,(H2,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.426 g/mol  logS: -7.90877  SlogP: 6.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178872  Sterimol/B1: 2.68501  Sterimol/B2: 5.8957  Sterimol/B3: 6.0344
  Sterimol/B4: 6.09684  Sterimol/L: 15.9553 
 
 Surface and Volume Properties
  Accessible surface: 634.241  Positive charged surface: 191.594  Negative charged surface: 442.647  Volume: 364.125
  Hydrophobic surface: 271.05  Hydrophilic surface: 363.191
 
 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.