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ENAMINE-ZINC06510006

 MMsINC code: MMs01666442
Type: Neutral
Formula: C14H11F3N2O4S
SMILES:   S(=O)(=O)(NNc1ccccc1C(F)(F)F)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H11F3N2O4S/c15-14(16,17)11-6-1-2-7-12(11)18-19-24(22,23)10-5-3-4-9(8-10)13(20)21/h1-8,18-19H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.312 g/mol  logS: -4.0526  SlogP: 3.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672221  Sterimol/B1: 3.63374  Sterimol/B2: 3.78253  Sterimol/B3: 4.4234
  Sterimol/B4: 5.87826  Sterimol/L: 14.2193 
 
 Surface and Volume Properties
  Accessible surface: 525.007  Positive charged surface: 211.459  Negative charged surface: 313.548  Volume: 275.25
  Hydrophobic surface: 270.712  Hydrophilic surface: 254.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01666443
ENAMINE-ZINC06510006