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ENAMINE-ZINC06115599

 MMsINC code: MMs01658607
Type: Neutral
Formula: C15H9FN4OS3
SMILES:   s1c2cc(F)ccc2nc1NC(=O)CSc1ncnc2sccc12
InChI:   InChI=1/C15H9FN4OS3/c16-8-1-2-10-11(5-8)24-15(19-10)20-12(21)6-23-14-9-3-4-22-13(9)17-7-18-14/h1-5,7H,6H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=52.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -7.46359  SlogP: 4.1709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00195686  Sterimol/B1: 2.37399  Sterimol/B2: 2.37511  Sterimol/B3: 3.26305
  Sterimol/B4: 6.36509  Sterimol/L: 19.6788 
 
 Surface and Volume Properties
  Accessible surface: 579.847  Positive charged surface: 277.762  Negative charged surface: 296.766  Volume: 302.625
  Hydrophobic surface: 406.503  Hydrophilic surface: 173.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.