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ASINEX-ZINC01342660

 MMsINC code: MMs00240454
Type: Neutral
Formula: C20H16N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C20H16N4OS2/c25-18(24-20-21-10-11-26-20)13-27-19-15-8-4-5-9-16(15)22-17(23-19)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,24,25)

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Potential Energy
Epot(MMFF94)=76.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -6.56963  SlogP: 4.40787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522561  Sterimol/B1: 2.20141  Sterimol/B2: 2.26976  Sterimol/B3: 5.24434
  Sterimol/B4: 11.1696  Sterimol/L: 16.9884 
 
 Surface and Volume Properties
  Accessible surface: 651.587  Positive charged surface: 364.619  Negative charged surface: 281.433  Volume: 355
  Hydrophobic surface: 524.904  Hydrophilic surface: 126.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.