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ENAMINE-ZINC03560344

 MMsINC code: MMs01508615
Type: Neutral
Formula: C17H12F3NO4S
SMILES:   S(=O)(=O)(\C(=C\c1cc(OC)c(OC(F)F)cc1)\C#N)c1ccc(F)cc1
InChI:   InChI=1/C17H12F3NO4S/c1-24-16-9-11(2-7-15(16)25-17(19)20)8-14(10-21)26(22,23)13-5-3-12(18)4-6-13/h2-9,17H,1H3/b14-8+

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Potential Energy
Epot(MMFF94)=92.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.346 g/mol  logS: -4.72182  SlogP: 4.19398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814442  Sterimol/B1: 2.26538  Sterimol/B2: 3.55728  Sterimol/B3: 4.77736
  Sterimol/B4: 7.82738  Sterimol/L: 16.1546 
 
 Surface and Volume Properties
  Accessible surface: 579.387  Positive charged surface: 276.216  Negative charged surface: 303.171  Volume: 306.375
  Hydrophobic surface: 380.447  Hydrophilic surface: 198.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.