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ENAMINE-ZINC05017627

 MMsINC code: MMs01575306
Type: Neutral
Formula: C17H17FN4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)NC(C)c2ccc(F)cc2)C)[nH]n1
InChI:   InChI=1/C17H17FN4OS2/c1-10(12-5-7-13(18)8-6-12)19-16(23)11(2)25-17-20-15(21-22-17)14-4-3-9-24-14/h3-11H,1-2H3,(H,19,23)(H,20,21,22)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=63.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -6.8046  SlogP: 4.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428537  Sterimol/B1: 2.30194  Sterimol/B2: 3.31475  Sterimol/B3: 5.38473
  Sterimol/B4: 7.32868  Sterimol/L: 18.108 
 
 Surface and Volume Properties
  Accessible surface: 627.301  Positive charged surface: 315.416  Negative charged surface: 311.884  Volume: 333.625
  Hydrophobic surface: 453.025  Hydrophilic surface: 174.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.