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NCID-ZINC01671146

 MMsINC code: MMs02307121
Type: Neutral
Formula: C13H8F3NO4S
SMILES:   S(=O)(=O)(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccccc1
InChI:   InChI=1/C13H8F3NO4S/c14-13(15,16)9-6-7-12(11(8-9)17(18)19)22(20,21)10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.27 g/mol  logS: -5.19621  SlogP: 3.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161815  Sterimol/B1: 2.4599  Sterimol/B2: 3.90961  Sterimol/B3: 4.83698
  Sterimol/B4: 5.86486  Sterimol/L: 13.0485 
 
 Surface and Volume Properties
  Accessible surface: 464.805  Positive charged surface: 144.696  Negative charged surface: 320.109  Volume: 242.875
  Hydrophobic surface: 259.732  Hydrophilic surface: 205.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.