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IFLAB-ZINC02455632

 MMsINC code: MMs01989248
Type: Neutral
Formula: C9H5F3N2O8S
SMILES:   S(=O)(=O)(CC(O)=O)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F
)F
InChI:   InChI=1/C9H5F3N2O8S/c10-9(11,12)4-1-5(13(17)18)8(6(2-4)14(19)20)23(21,22)3-7(15)16/h1-2H,3H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=66.4727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.205 g/mol  logS: -4.15842  SlogP: 1.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920222  Sterimol/B1: 3.47622  Sterimol/B2: 3.57178  Sterimol/B3: 3.90166
  Sterimol/B4: 6.44047  Sterimol/L: 13.4674 
 
 Surface and Volume Properties
  Accessible surface: 451.241  Positive charged surface: 115.746  Negative charged surface: 335.495  Volume: 227.25
  Hydrophobic surface: 87.9094  Hydrophilic surface: 363.3316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01989249
IFLAB-ZINC02455632