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ENAMINE-ZINC06938993

 MMsINC code: MMs01714355
Type: Neutral
Formula: C13H8F4N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1C(F)(F)F
InChI:   InChI=1/C13H8F4N2O4S/c14-10-6-5-8(19(20)21)7-11(10)18-24(22,23)12-4-2-1-3-9(12)13(15,16)17/h1-7,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2923 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: 0.173112  Sterimol/B1: 3.26721  Sterimol/B2: 3.42151  Sterimol/B3: 4.85623
  Sterimol/B4: 6.25293  Sterimol/L: 11.4963 
 
 Surface and Volume Properties
  Accessible surface: 464.224  Positive charged surface: 155.042  Negative charged surface: 309.182  Volume: 254.875
  Hydrophobic surface: 257.42  Hydrophilic surface: 206.804
 
 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.