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PUBCHEM-ZINC05709552

 MMsINC code: MMs03355094
Type: Neutral
Formula: C11H10F3NO6S2
SMILES:   S(=O)(CC(OCC)=O)c1ccc(S(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H10F3NO6S2/c1-2-21-10(16)6-22(19)9-4-3-7(5-8(9)15(17)18)23(20)11(12,13)14/h3-5H,2,6H2,1H3/t22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=86.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.328 g/mol  logS: -4.62978  SlogP: 2.3128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957828  Sterimol/B1: 3.02069  Sterimol/B2: 3.43131  Sterimol/B3: 5.01205
  Sterimol/B4: 5.58055  Sterimol/L: 16.7038 
 
 Surface and Volume Properties
  Accessible surface: 536.624  Positive charged surface: 243.362  Negative charged surface: 293.262  Volume: 267
  Hydrophobic surface: 226.081  Hydrophilic surface: 310.543
 
 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.