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ENAMINE-ZINC03226351

 MMsINC code: MMs01316313
Type: Neutral
Formula: C14H12FN3OS
SMILES:   S=C(Nc1ccccc1)NNC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H12FN3OS/c15-11-8-6-10(7-9-11)13(19)17-18-14(20)16-12-4-2-1-3-5-12/h1-9H,(H,17,19)(H2,16,18,20)

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Potential Energy
Epot(MMFF94)=99.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.81063  SlogP: 2.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203078  Sterimol/B1: 2.73581  Sterimol/B2: 3.11494  Sterimol/B3: 3.49304
  Sterimol/B4: 5.95059  Sterimol/L: 16.3391 
 
 Surface and Volume Properties
  Accessible surface: 506.436  Positive charged surface: 233.909  Negative charged surface: 272.528  Volume: 257.875
  Hydrophobic surface: 368.419  Hydrophilic surface: 138.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.