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PUBCHEM-ZINC05731529

 MMsINC code: MMs03363453
Type: Neutral
Formula: C15H11FN4S
SMILES:   S=C1NN=C(N1\N=C\c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C15H11FN4S/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h1-10H,(H,19,21)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.345 g/mol  logS: -5.36459  SlogP: 2.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163162  Sterimol/B1: 2.17507  Sterimol/B2: 2.48422  Sterimol/B3: 2.53972
  Sterimol/B4: 8.82833  Sterimol/L: 14.6255 
 
 Surface and Volume Properties
  Accessible surface: 508.7  Positive charged surface: 228.391  Negative charged surface: 280.309  Volume: 265
  Hydrophobic surface: 358.28  Hydrophilic surface: 150.42
 
 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.