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PUBCHEM-ZINC06425701

 MMsINC code: MMs03725203
Type: Neutral
Formula: C18H18F3NO2S
SMILES:   s1cc(cc1C(N1CCCC1C(O)=O)c1ccccc1C(F)(F)F)C
InChI:   InChI=1/C18H18F3NO2S/c1-11-9-15(25-10-11)16(22-8-4-7-14(22)17(23)24)12-5-2-3-6-13(12)18(19,20)21/h2-3,5-6,9-10,14,16H,4,7-8H2,1H3,(H,23,24)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.407 g/mol  logS: -4.59614  SlogP: 5.12072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342669  Sterimol/B1: 2.48213  Sterimol/B2: 3.13216  Sterimol/B3: 5.6871
  Sterimol/B4: 9.20788  Sterimol/L: 11.9462 
 
 Surface and Volume Properties
  Accessible surface: 534.91  Positive charged surface: 289.217  Negative charged surface: 245.693  Volume: 317
  Hydrophobic surface: 401.274  Hydrophilic surface: 133.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.