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PUBCHEM-ZINC05709567

 MMsINC code: MMs03355099
Type: Neutral
Formula: C11H10F3NO5S2
SMILES:   S(=O)(CC(OCC)=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H10F3NO5S2/c1-2-20-10(16)6-22(19)9-4-3-7(21-11(12,13)14)5-8(9)15(17)18/h3-5H,2,6H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.329 g/mol  logS: -5.36101  SlogP: 3.2973  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054635  Sterimol/B1: 2.26887  Sterimol/B2: 2.9959  Sterimol/B3: 5.17138
  Sterimol/B4: 6.27484  Sterimol/L: 17.4556 
 
 Surface and Volume Properties
  Accessible surface: 526.682  Positive charged surface: 216.009  Negative charged surface: 310.673  Volume: 260.875
  Hydrophobic surface: 223.75  Hydrophilic surface: 302.932
 
 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.