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PUBCHEM-ZINC05709537

 MMsINC code: MMs03355090
Type: Neutral
Formula: C11H10F3NO7S2
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(S(=O)CC(OCC)=O)cc1
InChI:   InChI=1/C11H10F3NO7S2/c1-2-22-10(16)6-23(19)9-4-3-7(5-8(9)15(17)18)24(20,21)11(12,13)14/h3-5H,2,6H2,1H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=103.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.327 g/mol  logS: -4.4803  SlogP: 1.9789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0927937  Sterimol/B1: 3.03323  Sterimol/B2: 3.1678  Sterimol/B3: 5.16172
  Sterimol/B4: 5.65071  Sterimol/L: 16.7636 
 
 Surface and Volume Properties
  Accessible surface: 544.914  Positive charged surface: 218.926  Negative charged surface: 325.987  Volume: 272.25
  Hydrophobic surface: 222.072  Hydrophilic surface: 322.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.