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ENAMINE-ZINC03354902

 MMsINC code: MMs01392051
Type: Neutral
Formula: C14H14FN3O3S
SMILES:   s1c(C(OCC)=O)c(nc1NC(=O)Nc1ccccc1F)C
InChI:   InChI=1/C14H14FN3O3S/c1-3-21-12(19)11-8(2)16-14(22-11)18-13(20)17-10-7-5-4-6-9(10)15/h4-7H,3H2,1-2H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=49.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.19365  SlogP: 3.41132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171519  Sterimol/B1: 1.98931  Sterimol/B2: 2.53887  Sterimol/B3: 2.94433
  Sterimol/B4: 8.95916  Sterimol/L: 16.0829 
 
 Surface and Volume Properties
  Accessible surface: 569.023  Positive charged surface: 341.744  Negative charged surface: 227.279  Volume: 276.75
  Hydrophobic surface: 424.514  Hydrophilic surface: 144.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.