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ASINEX-ZINC00384593

 MMsINC code: MMs00127933
Type: Neutral
Formula: C12H17FN2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(F)ccc1OC
InChI:   InChI=1/C12H17FN2O3S/c1-14-5-7-15(8-6-14)19(16,17)12-9-10(13)3-4-11(12)18-2/h3-4,9H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -1.69053  SlogP: 0.7704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29946  Sterimol/B1: 2.18596  Sterimol/B2: 4.2431  Sterimol/B3: 5.2642
  Sterimol/B4: 6.32163  Sterimol/L: 11.4105 
 
 Surface and Volume Properties
  Accessible surface: 458.901  Positive charged surface: 324.368  Negative charged surface: 134.533  Volume: 252.125
  Hydrophobic surface: 399.579  Hydrophilic surface: 59.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00127934
ASINEX-ZINC00384593