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ENAMINE-ZINC06623418

 MMsINC code: MMs01687077
Type: Neutral
Formula: C13H8F4N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(F)cc1
InChI:   InChI=1/C13H8F4N2O4S/c14-9-2-4-10(5-3-9)24(22,23)18-11-6-1-8(13(15,16)17)7-12(11)19(20)21/h1-7,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.275 g/mol  logS: -5.18848  SlogP: 3.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245166  Sterimol/B1: 3.12481  Sterimol/B2: 4.15217  Sterimol/B3: 5.53727
  Sterimol/B4: 5.81317  Sterimol/L: 12.7382 
 
 Surface and Volume Properties
  Accessible surface: 494.939  Positive charged surface: 147.348  Negative charged surface: 347.591  Volume: 258.375
  Hydrophobic surface: 249.326  Hydrophilic surface: 245.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.