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ENAMINE-ZINC02638860

 MMsINC code: MMs01267582
Type: Neutral
Formula: C16H13F2N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3c(F)cccc3F)c2cc1CC
InChI:   InChI=1/C16H13F2N3OS2/c1-2-9-6-10-15(19-8-20-16(10)24-9)23-7-13(22)21-14-11(17)4-3-5-12(14)18/h3-6,8H,2,7H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=78.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.428 g/mol  logS: -6.98688  SlogP: 4.26267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427792  Sterimol/B1: 2.3757  Sterimol/B2: 3.20206  Sterimol/B3: 4.49919
  Sterimol/B4: 8.27478  Sterimol/L: 17.5486 
 
 Surface and Volume Properties
  Accessible surface: 595.489  Positive charged surface: 326.337  Negative charged surface: 263.661  Volume: 304.75
  Hydrophobic surface: 428.767  Hydrophilic surface: 166.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.