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PUBCHEM-ZINC05816339

 MMsINC code: MMs03395499
Type: Neutral
Formula: C11H8F4N2O7S
SMILES:   S(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-
]
InChI:   InChI=1/C11H8F4N2O7S/c12-10(13)11(14,15)5-24-9(18)4-25(23)8-2-1-6(16(19)20)3-7(8)17(21)22/h1-3,10H,4-5H2/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=101.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.25 g/mol  logS: -4.89513  SlogP: 2.894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695641  Sterimol/B1: 2.7538  Sterimol/B2: 2.97794  Sterimol/B3: 4.29931
  Sterimol/B4: 6.0445  Sterimol/L: 16.5068 
 
 Surface and Volume Properties
  Accessible surface: 535.827  Positive charged surface: 181.293  Negative charged surface: 354.534  Volume: 261.875
  Hydrophobic surface: 186.912  Hydrophilic surface: 348.915
 
 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.