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ENAMINE-ZINC00091864

 MMsINC code: MMs01223849
Type: Neutral
Formula: C18H12FN3S
SMILES:   s1cccc1-c1nnc(Nc2ccc(F)cc2)c2c1cccc2
InChI:   InChI=1/C18H12FN3S/c19-12-7-9-13(10-8-12)20-18-15-5-2-1-4-14(15)17(21-22-18)16-6-3-11-23-16/h1-11H,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.379 g/mol  logS: -6.24173  SlogP: 5.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275328  Sterimol/B1: 2.86189  Sterimol/B2: 2.95538  Sterimol/B3: 3.08959
  Sterimol/B4: 8.23201  Sterimol/L: 15.7696 
 
 Surface and Volume Properties
  Accessible surface: 534.705  Positive charged surface: 238.934  Negative charged surface: 285.236  Volume: 290
  Hydrophobic surface: 489.11  Hydrophilic surface: 45.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.