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PUBCHEM-ZINC06228164

 MMsINC code: MMs03623169
Type: Neutral
Formula: C17H13FN4S
SMILES:   S=C1NN=C(N1\N=C/C=C\c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C17H13FN4S/c18-15-10-8-14(9-11-15)16-20-21-17(23)22(16)19-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,21,23)/b7-4-,19-12-

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Potential Energy
Epot(MMFF94)=146.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -5.87041  SlogP: 3.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855238  Sterimol/B1: 3.27475  Sterimol/B2: 4.14309  Sterimol/B3: 4.58528
  Sterimol/B4: 7.10713  Sterimol/L: 15.2484 
 
 Surface and Volume Properties
  Accessible surface: 544.046  Positive charged surface: 252.577  Negative charged surface: 291.468  Volume: 297.625
  Hydrophobic surface: 403.811  Hydrophilic surface: 140.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.