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PUBCHEM-ZINC03625851

 MMsINC code: MMs03025789
Type: Ionized
Formula: C7H9F3NO2S-
SMILES:   S1C(C)(C)C(NC1C(F)(F)F)C(=O)[O-]
InChI:   InChI=1/C7H10F3NO2S/c1-6(2)3(4(12)13)11-5(14-6)7(8,9)10/h3,5,11H,1-2H3,(H,12,13)/p-1/t3-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.214 g/mol  logS: -2.37263  SlogP: 0.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229072  Sterimol/B1: 2.3645  Sterimol/B2: 2.39239  Sterimol/B3: 4.30419
  Sterimol/B4: 6.45276  Sterimol/L: 9.93129 
 
 Surface and Volume Properties
  Accessible surface: 356.057  Positive charged surface: 144.943  Negative charged surface: 211.114  Volume: 170.375
  Hydrophobic surface: 112.744  Hydrophilic surface: 243.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03025788
PUBCHEM-ZINC03625851