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PUBCHEM-ZINC02937671

 MMsINC code: MMs02962694
Type: Neutral
Formula: C15H14F6N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(NC(OCC)=O)(C(F)(F)F)C(F)(F)F)cc1
InChI:   InChI=1/C15H14F6N4O4S2/c1-2-29-12(26)24-13(14(16,17)18,15(19,20)21)23-9-3-5-10(6-4-9)31(27,28)25-11-22-7-8-30-11/h3-8,23H,2H2,1H3,(H,22,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=105.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.421 g/mol  logS: -5.11309  SlogP: 4.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155112  Sterimol/B1: 2.18541  Sterimol/B2: 3.50014  Sterimol/B3: 4.15722
  Sterimol/B4: 10.4032  Sterimol/L: 13.6437 
 
 Surface and Volume Properties
  Accessible surface: 582.667  Positive charged surface: 258.715  Negative charged surface: 323.953  Volume: 346.75
  Hydrophobic surface: 255.577  Hydrophilic surface: 327.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.