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IBS-ZINC01250984

 MMsINC code: MMs01764210
Type: Neutral
Formula: C8H6F3NO4S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc(N)c(cc1)C(O)=O
InChI:   InChI=1/C8H6F3NO4S/c9-8(10,11)17(15,16)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=80.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.199 g/mol  logS: -2.3548  SlogP: 1.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768645  Sterimol/B1: 2.53014  Sterimol/B2: 2.84304  Sterimol/B3: 3.53075
  Sterimol/B4: 5.67112  Sterimol/L: 12.3921 
 
 Surface and Volume Properties
  Accessible surface: 392.224  Positive charged surface: 148.498  Negative charged surface: 243.726  Volume: 182.875
  Hydrophobic surface: 92.0251  Hydrophilic surface: 300.1989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01764211
IBS-ZINC01250984