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ENAMINE-ZINC03275334

 MMsINC code: MMs01344933
Type: Neutral
Formula: C22H16F3N5S2
SMILES:   s1cccc1-c1nn(cc1\C=N/NC(=S)Nc1ccccc1C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C22H16F3N5S2/c23-22(24,25)17-9-4-5-10-18(17)27-21(31)28-26-13-15-14-30(16-7-2-1-3-8-16)29-20(15)19-11-6-12-32-19/h1-14H,(H2,27,28,31)/b26-13-

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Potential Energy
Epot(MMFF94)=145.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.531 g/mol  logS: -7.69859  SlogP: 6.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928139  Sterimol/B1: 2.43511  Sterimol/B2: 4.65603  Sterimol/B3: 4.73903
  Sterimol/B4: 12.2428  Sterimol/L: 16.9446 
 
 Surface and Volume Properties
  Accessible surface: 711.278  Positive charged surface: 274.522  Negative charged surface: 436.756  Volume: 401.875
  Hydrophobic surface: 489.836  Hydrophilic surface: 221.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.