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NCID-ZINC01695240

 MMsINC code: MMs02326258
Type: Neutral
Formula: C13H11F3N2O4S2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(S(=O)(=O)N)ccc1
InChI:   InChI=1/C13H11F3N2O4S2/c14-13(15,16)9-3-1-4-10(7-9)18-24(21,22)12-6-2-5-11(8-12)23(17,19)20/h1-8,18H,(H2,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.367 g/mol  logS: -4.32988  SlogP: 2.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18499  Sterimol/B1: 3.75065  Sterimol/B2: 4.00664  Sterimol/B3: 4.98225
  Sterimol/B4: 5.87455  Sterimol/L: 13.8615 
 
 Surface and Volume Properties
  Accessible surface: 536.605  Positive charged surface: 206.213  Negative charged surface: 330.392  Volume: 279.25
  Hydrophobic surface: 219.887  Hydrophilic surface: 316.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02326259
NCID-ZINC01695240