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ENAMINE-ZINC03887755

 MMsINC code: MMs01528911
Type: Neutral
Formula: C9H8F3NO4S
SMILES:   S(=O)(=O)(NCC(F)(F)F)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=30.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.226 g/mol  logS: -2.27525  SlogP: 1.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140977  Sterimol/B1: 2.54142  Sterimol/B2: 3.53862  Sterimol/B3: 4.14051
  Sterimol/B4: 6.07695  Sterimol/L: 13.1371 
 
 Surface and Volume Properties
  Accessible surface: 429.145  Positive charged surface: 160.392  Negative charged surface: 268.754  Volume: 202
  Hydrophobic surface: 146.297  Hydrophilic surface: 282.848
 
 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


MMs01528912
ENAMINE-ZINC03887755