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ENAMINE-ZINC03354604

 MMsINC code: MMs01391835
Type: Ionized
Formula: C13H19F2N2O2S+
SMILES:   S(=O)(=O)(N(C)C1CC[NH+](CC1)C)c1ccc(F)cc1F
InChI:   InChI=1/C13H18F2N2O2S/c1-16-7-5-11(6-8-16)17(2)20(18,19)13-4-3-10(14)9-12(13)15/h3-4,9,11H,5-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.23456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.369 g/mol  logS: -2.31428  SlogP: 0.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123725  Sterimol/B1: 3.09386  Sterimol/B2: 3.29364  Sterimol/B3: 4.57237
  Sterimol/B4: 5.94634  Sterimol/L: 13.8969 
 
 Surface and Volume Properties
  Accessible surface: 481.782  Positive charged surface: 325.483  Negative charged surface: 156.299  Volume: 269.5
  Hydrophobic surface: 378.77  Hydrophilic surface: 103.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01391834
ENAMINE-ZINC03354604