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ASINEX-ZINC00051697

 MMsINC code: MMs00065292
Type: Neutral
Formula: C14H12FN3O2S
SMILES:   s1ccnc1NC(=O)C1CC(=O)N(C1)c1ccc(F)cc1
InChI:   InChI=1/C14H12FN3O2S/c15-10-1-3-11(4-2-10)18-8-9(7-12(18)19)13(20)17-14-16-5-6-21-14/h1-6,9H,7-8H2,(H,16,17,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.333 g/mol  logS: -3.031  SlogP: 2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109817  Sterimol/B1: 2.61249  Sterimol/B2: 4.60294  Sterimol/B3: 4.82656
  Sterimol/B4: 4.99596  Sterimol/L: 15.8237 
 
 Surface and Volume Properties
  Accessible surface: 496.512  Positive charged surface: 276.436  Negative charged surface: 220.076  Volume: 259.375
  Hydrophobic surface: 403.22  Hydrophilic surface: 93.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.