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IFLAB-ZINC02711656

 MMsINC code: MMs01998801
Type: Neutral
Formula: C12H13F3N2O2S2
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C1=NCCN1S(=O)(=O)C
InChI:   InChI=1/C12H13F3N2O2S2/c1-21(18,19)17-6-5-16-11(17)20-8-9-3-2-4-10(7-9)12(13,14)15/h2-4,7H,5-6,8H2,1H3

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Potential Energy
Epot(MMFF94)=28.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.374 g/mol  logS: -3.99611  SlogP: 3.1477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116398  Sterimol/B1: 2.43164  Sterimol/B2: 4.08356  Sterimol/B3: 4.09936
  Sterimol/B4: 7.13917  Sterimol/L: 14.3068 
 
 Surface and Volume Properties
  Accessible surface: 524.801  Positive charged surface: 262.359  Negative charged surface: 262.442  Volume: 266.5
  Hydrophobic surface: 322.957  Hydrophilic surface: 201.844
 
 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: no related molecules available.