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ASINEX-ZINC00126031

 MMsINC code: MMs00079212
Type: Neutral
Formula: C19H14FNS2
SMILES:   S1c2c(N=C(CC1c1ccc(F)cc1)c1sccc1)cccc2
InChI:   InChI=1/C19H14FNS2/c20-14-9-7-13(8-10-14)19-12-16(17-6-3-11-22-17)21-15-4-1-2-5-18(15)23-19/h1-11,19H,12H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.458 g/mol  logS: -6.53013  SlogP: 6.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828769  Sterimol/B1: 3.52199  Sterimol/B2: 3.57027  Sterimol/B3: 3.67621
  Sterimol/B4: 10.2264  Sterimol/L: 14.4538 
 
 Surface and Volume Properties
  Accessible surface: 551.903  Positive charged surface: 250.544  Negative charged surface: 301.359  Volume: 305.25
  Hydrophobic surface: 522.652  Hydrophilic surface: 29.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.