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ENAMINE-ZINC03268102

 MMsINC code: MMs01340745
Type: Ionized
Formula: C12H11F3NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccccc1C(F)(F)F
InChI:   InChI=1/C12H12F3NO4S/c13-12(14,15)8-4-1-2-6-10(8)21(19,20)16-7-3-5-9(16)11(17)18/h1-2,4,6,9H,3,5,7H2,(H,17,18)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.283 g/mol  logS: -3.16366  SlogP: 0.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184647  Sterimol/B1: 2.86267  Sterimol/B2: 3.92183  Sterimol/B3: 4.82013
  Sterimol/B4: 6.42891  Sterimol/L: 11.6019 
 
 Surface and Volume Properties
  Accessible surface: 456.811  Positive charged surface: 191.907  Negative charged surface: 264.904  Volume: 241
  Hydrophobic surface: 254.507  Hydrophilic surface: 202.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01340744
ENAMINE-ZINC03268102