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ASINEX-ZINC06679635

 MMsINC code: MMs00443646
Type: Neutral
Formula: C16H17FN2O3S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C16H17FN2O3S2/c1-11-15(24(21,22)19-8-2-3-9-19)10-14(23-11)16(20)18-13-6-4-12(17)5-7-13/h4-7,10H,2-3,8-9H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -4.23585  SlogP: 3.23242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769831  Sterimol/B1: 2.51998  Sterimol/B2: 3.88893  Sterimol/B3: 4.4047
  Sterimol/B4: 6.46133  Sterimol/L: 18.0001 
 
 Surface and Volume Properties
  Accessible surface: 570.465  Positive charged surface: 301.009  Negative charged surface: 269.456  Volume: 313
  Hydrophobic surface: 473.101  Hydrophilic surface: 97.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.