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ENAMINE-ZINC03325216

 MMsINC code: MMs01372689
Type: Neutral
Formula: C18H18FN3OS2
SMILES:   s1cccc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1CC
InChI:   InChI=1/C18H18FN3OS2/c1-2-22-17(16-6-4-11-24-16)20-21-18(22)25-12-3-5-15(23)13-7-9-14(19)10-8-13/h4,6-11H,2-3,5,12H2,1H3

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Potential Energy
Epot(MMFF94)=54.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.492 g/mol  logS: -6.61387  SlogP: 5.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111526  Sterimol/B1: 2.09954  Sterimol/B2: 2.45767  Sterimol/B3: 3.57602
  Sterimol/B4: 7.04606  Sterimol/L: 21.4185 
 
 Surface and Volume Properties
  Accessible surface: 629.57  Positive charged surface: 338.599  Negative charged surface: 290.971  Volume: 338.75
  Hydrophobic surface: 510.909  Hydrophilic surface: 118.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.