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ASINEX-ZINC04130395

 MMsINC code: MMs00307630
Type: Neutral
Formula: C22H16N6S
SMILES:   S(Cc1nnnn1-c1ccccc1)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C22H16N6S/c1-3-9-16(10-4-1)21-23-19-14-8-7-13-18(19)22(24-21)29-15-20-25-26-27-28(20)17-11-5-2-6-12-17/h1-14H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.478 g/mol  logS: -7.42091  SlogP: 4.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177007  Sterimol/B1: 2.54626  Sterimol/B2: 5.13518  Sterimol/B3: 5.35458
  Sterimol/B4: 11.6031  Sterimol/L: 14.0919 
 
 Surface and Volume Properties
  Accessible surface: 654.828  Positive charged surface: 290.993  Negative charged surface: 318.774  Volume: 368.625
  Hydrophobic surface: 560.507  Hydrophilic surface: 94.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.