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MAYBRIDGE-ZINC03179899

 MMsINC code: MMs02162071
Type: Tautomer
Formula: C16H12F3NO4S
SMILES:   s1c(cc(NC(=O)\C=C(/O)\C(F)(F)F)c1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C16H12F3NO4S/c1-24-15(23)14-10(20-13(22)8-12(21)16(17,18)19)7-11(25-14)9-5-3-2-4-6-9/h2-8,21H,1H3,(H,20,22)/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.335 g/mol  logS: -5.43344  SlogP: 4.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965957  Sterimol/B1: 2.38482  Sterimol/B2: 2.56023  Sterimol/B3: 2.7125
  Sterimol/B4: 11.1152  Sterimol/L: 15.6175 
 
 Surface and Volume Properties
  Accessible surface: 583.326  Positive charged surface: 268.202  Negative charged surface: 315.124  Volume: 297.125
  Hydrophobic surface: 373.391  Hydrophilic surface: 209.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02162069
MAYBRIDGE-ZINC03179899