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ENAMINE-ZINC03888054

 MMsINC code: MMs01529151
Type: Neutral
Formula: C15H11F3N2O6S2
SMILES:   S(CC(O)=O)c1ccc(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.387 g/mol  logS: -5.91074  SlogP: 3.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203068  Sterimol/B1: 2.80576  Sterimol/B2: 3.63608  Sterimol/B3: 5.97847
  Sterimol/B4: 7.32266  Sterimol/L: 14.1845 
 
 Surface and Volume Properties
  Accessible surface: 598.675  Positive charged surface: 224.502  Negative charged surface: 374.173  Volume: 318
  Hydrophobic surface: 219.627  Hydrophilic surface: 379.048
 
 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


MMs01529152
ENAMINE-ZINC03888054