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IFLAB-ZINC04077870

 MMsINC code: MMs02013452
Type: Neutral
Formula: C18H24FN3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NS(=O)(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C18H24FN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -3.36424  SlogP: 2.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188034  Sterimol/B1: 2.33145  Sterimol/B2: 6.08988  Sterimol/B3: 6.27916
  Sterimol/B4: 6.34795  Sterimol/L: 13.7791 
 
 Surface and Volume Properties
  Accessible surface: 605.335  Positive charged surface: 366.095  Negative charged surface: 239.24  Volume: 358.125
  Hydrophobic surface: 522.177  Hydrophilic surface: 83.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02013453
IFLAB-ZINC04077870