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ASINEX-ZINC00917686

 MMsINC code: MMs00219437
Type: Neutral
Formula: C17H20N6OS2
SMILES:   s1c(cnc1NC(=O)CSc1nnc(n1C)CNc1ccc(cc1)C)C
InChI:   InChI=1/C17H20N6OS2/c1-11-4-6-13(7-5-11)18-9-14-21-22-17(23(14)3)25-10-15(24)20-16-19-8-12(2)26-16/h4-8,18H,9-10H2,1-3H3,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.52 g/mol  logS: -5.15182  SlogP: 3.85694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236582  Sterimol/B1: 2.90167  Sterimol/B2: 3.08518  Sterimol/B3: 3.97708
  Sterimol/B4: 4.53089  Sterimol/L: 24.1292 
 
 Surface and Volume Properties
  Accessible surface: 688.523  Positive charged surface: 425.649  Negative charged surface: 262.874  Volume: 353.125
  Hydrophobic surface: 524.183  Hydrophilic surface: 164.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.