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ASINEX-ZINC00246294

 MMsINC code: MMs00098559
Type: Ionized
Formula: C11H16FN2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(F)cc1
InChI:   InChI=1/C11H15FN2O2S/c1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.325 g/mol  logS: -1.61576  SlogP: -0.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163185  Sterimol/B1: 2.70731  Sterimol/B2: 3.64863  Sterimol/B3: 3.65234
  Sterimol/B4: 5.47945  Sterimol/L: 12.9235 
 
 Surface and Volume Properties
  Accessible surface: 439.47  Positive charged surface: 293.288  Negative charged surface: 146.182  Volume: 234.125
  Hydrophobic surface: 329.545  Hydrophilic surface: 109.925
 
 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:


MMs00098558
ASINEX-ZINC00246294