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ASINEX-ZINC01339888

 MMsINC code: MMs00239385
Type: Neutral
Formula: C21H17N3OS2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(cc1Cc1ccccc1)cccc2
InChI:   InChI=1/C21H17N3OS2/c25-19(24-21-22-10-11-26-21)14-27-20-17(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)23-20/h1-11,13H,12,14H2,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -6.57681  SlogP: 5.01287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557824  Sterimol/B1: 2.22397  Sterimol/B2: 2.2717  Sterimol/B3: 5.21262
  Sterimol/B4: 11.2297  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 648.671  Positive charged surface: 367.903  Negative charged surface: 275.36  Volume: 359
  Hydrophobic surface: 545.316  Hydrophilic surface: 103.355
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.