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ENAMINE-ZINC02660783

 MMsINC code: MMs01282021
Type: Neutral
Formula: C15H11F3N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2cc(ccc2)C(F)(F)F)[nH]n1
InChI:   InChI=1/C15H11F3N4OS2/c16-15(17,18)9-3-1-4-10(7-9)19-12(23)8-25-14-20-13(21-22-14)11-5-2-6-24-11/h1-7H,8H2,(H,19,23)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=80.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.406 g/mol  logS: -6.96771  SlogP: 4.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181748  Sterimol/B1: 2.26072  Sterimol/B2: 2.65768  Sterimol/B3: 4.30533
  Sterimol/B4: 6.99545  Sterimol/L: 19.1666 
 
 Surface and Volume Properties
  Accessible surface: 598.133  Positive charged surface: 258.292  Negative charged surface: 339.841  Volume: 305.625
  Hydrophobic surface: 334.443  Hydrophilic surface: 263.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.