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ENAMINE-ZINC02645784

 MMsINC code: MMs01272038
Type: Neutral
Formula: C16H11F2N3OS2
SMILES:   s1cc(nc1NC(=O)c1cccnc1SC)-c1cc(F)ccc1F
InChI:   InChI=1/C16H11F2N3OS2/c1-23-15-10(3-2-6-19-15)14(22)21-16-20-13(8-24-16)11-7-9(17)4-5-12(11)18/h2-8H,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=77.1425 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: 0.00204522  Sterimol/B1: 2.37493  Sterimol/B2: 2.37506  Sterimol/B3: 2.55435
  Sterimol/B4: 7.31648  Sterimol/L: 17.4555 
 
 Surface and Volume Properties
  Accessible surface: 571.803  Positive charged surface: 297.885  Negative charged surface: 273.918  Volume: 300.75
  Hydrophobic surface: 478.981  Hydrophilic surface: 92.822
 
 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.