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ASINEX-ZINC00818253

 MMsINC code: MMs00179748
Type: Neutral
Formula: C18H14N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1-c1ccccc1)-c1ccncc1
InChI:   InChI=1/C18H14N6OS2/c25-15(21-17-20-10-11-26-17)12-27-18-23-22-16(13-6-8-19-9-7-13)24(18)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.483 g/mol  logS: -6.21971  SlogP: 3.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246487  Sterimol/B1: 2.50414  Sterimol/B2: 3.38343  Sterimol/B3: 3.54433
  Sterimol/B4: 8.77388  Sterimol/L: 19.2964 
 
 Surface and Volume Properties
  Accessible surface: 626.39  Positive charged surface: 372.585  Negative charged surface: 253.805  Volume: 345.5
  Hydrophobic surface: 473.325  Hydrophilic surface: 153.065
 
 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.