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ASINEX-ZINC00923518

 MMsINC code: MMs00222384
Type: Neutral
Formula: C22H21FN6OS2
SMILES:   s1c(cnc1NC(=O)CSc1nnc(n1Cc1ccccc1)CNc1ccc(F)cc1)C
InChI:   InChI=1/C22H21FN6OS2/c1-15-11-25-21(32-15)26-20(30)14-31-22-28-27-19(12-24-18-9-7-17(23)8-10-18)29(22)13-16-5-3-2-4-6-16/h2-11,24H,12-14H2,1H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=83.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.581 g/mol  logS: -6.74078  SlogP: 5.10612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276546  Sterimol/B1: 3.17207  Sterimol/B2: 3.73254  Sterimol/B3: 4.11059
  Sterimol/B4: 8.27177  Sterimol/L: 23.4733 
 
 Surface and Volume Properties
  Accessible surface: 756.526  Positive charged surface: 419.811  Negative charged surface: 336.715  Volume: 419.375
  Hydrophobic surface: 595.54  Hydrophilic surface: 160.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.