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PUBCHEM-ZINC02684894

 MMsINC code: MMs02909784
Type: Neutral
Formula: C11H8F4N2O8S
SMILES:   S(=O)(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc([N+](=O)[O-])cc1[N+](=O
)[O-]
InChI:   InChI=1/C11H8F4N2O8S/c12-10(13)11(14,15)5-25-9(18)4-26(23,24)8-2-1-6(16(19)20)3-7(8)17(21)22/h1-3,10H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.249 g/mol  logS: -4.74565  SlogP: 2.5601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595008  Sterimol/B1: 2.86075  Sterimol/B2: 3.46637  Sterimol/B3: 4.7339
  Sterimol/B4: 5.54177  Sterimol/L: 16.7306 
 
 Surface and Volume Properties
  Accessible surface: 542.213  Positive charged surface: 161.9  Negative charged surface: 380.313  Volume: 265.5
  Hydrophobic surface: 182.188  Hydrophilic surface: 360.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.