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ENAMINE-ZINC02644484

 MMsINC code: MMs01271105
Type: Neutral
Formula: C15H12FN3S2
SMILES:   s1c(nnc1SCc1ccc(F)cc1)Nc1ccccc1
InChI:   InChI=1/C15H12FN3S2/c16-12-8-6-11(7-9-12)10-20-15-19-18-14(21-15)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.412 g/mol  logS: -6.62943  SlogP: 4.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330993  Sterimol/B1: 2.87163  Sterimol/B2: 2.96836  Sterimol/B3: 4.01994
  Sterimol/B4: 5.69062  Sterimol/L: 18.9194 
 
 Surface and Volume Properties
  Accessible surface: 553.094  Positive charged surface: 260.02  Negative charged surface: 293.073  Volume: 281.125
  Hydrophobic surface: 449.998  Hydrophilic surface: 103.096
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.