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NCID-ZINC01631380

 MMsINC code: MMs02276353
Type: Neutral
Formula: C8H6F3NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)C(F)(F)F
InChI:   InChI=1/C8H6F3NO4S/c9-8(10,11)17(15,16)12-6-3-1-5(2-4-6)7(13)14/h1-4,12H,(H,13,14)

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Potential Energy
Epot(MMFF94)=74.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.199 g/mol  logS: -2.33121  SlogP: 2.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12562  Sterimol/B1: 2.59274  Sterimol/B2: 3.00012  Sterimol/B3: 3.44915
  Sterimol/B4: 4.9833  Sterimol/L: 12.4378 
 
 Surface and Volume Properties
  Accessible surface: 392.802  Positive charged surface: 147.06  Negative charged surface: 245.742  Volume: 182.875
  Hydrophobic surface: 117.824  Hydrophilic surface: 274.978
 
 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


MMs02276354
NCID-ZINC01631380