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ENAMINE-ZINC03355937

 MMsINC code: MMs01392671
Type: Ionized
Formula: C10H9F3NO5S-
SMILES:   S(=O)(=O)(NCCC(=O)[O-])c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C10H10F3NO5S/c11-10(12,13)19-7-1-3-8(4-2-7)20(17,18)14-6-5-9(15)16/h1-4,14H,5-6H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.955648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.244 g/mol  logS: -2.5504  SlogP: 0.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111584  Sterimol/B1: 2.45529  Sterimol/B2: 4.15364  Sterimol/B3: 5.42952
  Sterimol/B4: 5.60975  Sterimol/L: 14.7528 
 
 Surface and Volume Properties
  Accessible surface: 475.274  Positive charged surface: 178.903  Negative charged surface: 296.371  Volume: 228
  Hydrophobic surface: 174.713  Hydrophilic surface: 300.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01392670
ENAMINE-ZINC03355937