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ASINEX-ZINC04860962

 MMsINC code: MMs00387650
Type: Neutral
Formula: C19H16N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1Cc1ccccc1)-c1ccncc1
InChI:   InChI=1/C19H16N6OS2/c26-16(22-18-21-10-11-27-18)13-28-19-24-23-17(15-6-8-20-9-7-15)25(19)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.51 g/mol  logS: -6.16375  SlogP: 3.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486806  Sterimol/B1: 2.32911  Sterimol/B2: 2.50909  Sterimol/B3: 4.56774
  Sterimol/B4: 8.11764  Sterimol/L: 19.2467 
 
 Surface and Volume Properties
  Accessible surface: 642.315  Positive charged surface: 379.513  Negative charged surface: 262.801  Volume: 363.625
  Hydrophobic surface: 480.074  Hydrophilic surface: 162.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.