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ENAMINE-ZINC02639620

 MMsINC code: MMs01268212
Type: Neutral
Formula: C16H11F2N3OS2
SMILES:   s1cc(nc1NC(=O)c1cccnc1SC)-c1cc(F)c(F)cc1
InChI:   InChI=1/C16H11F2N3OS2/c1-23-15-10(3-2-6-19-15)14(22)21-16-20-13(8-24-16)9-4-5-11(17)12(18)7-9/h2-8H,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=78.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.412 g/mol  logS: -5.8859  SlogP: 4.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202807  Sterimol/B1: 2.37463  Sterimol/B2: 2.37548  Sterimol/B3: 2.5536
  Sterimol/B4: 7.32073  Sterimol/L: 17.7164 
 
 Surface and Volume Properties
  Accessible surface: 566.299  Positive charged surface: 285.961  Negative charged surface: 280.338  Volume: 303.375
  Hydrophobic surface: 478.672  Hydrophilic surface: 87.627
 
 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.