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ASINEX-ZINC00376483

 MMsINC code: MMs00126250
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(ccn1)C)-c1ccccc1
InChI:   InChI=1/C16H14N4OS2/c1-11-7-8-17-15(18-11)23-10-14(21)20-16-19-13(9-22-16)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -6.08725  SlogP: 3.63932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00261439  Sterimol/B1: 2.37621  Sterimol/B2: 2.51209  Sterimol/B3: 3.685
  Sterimol/B4: 5.19898  Sterimol/L: 20.9039 
 
 Surface and Volume Properties
  Accessible surface: 601.551  Positive charged surface: 344.242  Negative charged surface: 257.309  Volume: 308
  Hydrophobic surface: 471.616  Hydrophilic surface: 129.935
 
 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.