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MAYBRIDGE-ZINC00071865

 MMsINC code: MMs02127477
Type: Neutral
Formula: C11H13FN2S
SMILES:   S\1CC(N/C/1=N\c1ccc(F)cc1)(C)C
InChI:   InChI=1/C11H13FN2S/c1-11(2)7-15-10(14-11)13-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=35.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.303 g/mol  logS: -3.82782  SlogP: 2.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076561  Sterimol/B1: 2.16179  Sterimol/B2: 3.24042  Sterimol/B3: 4.51432
  Sterimol/B4: 4.57762  Sterimol/L: 13.1059 
 
 Surface and Volume Properties
  Accessible surface: 427.749  Positive charged surface: 249.74  Negative charged surface: 178.009  Volume: 210.375
  Hydrophobic surface: 323.811  Hydrophilic surface: 103.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.