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ASINEX-ZINC04231558

 MMsINC code: MMs00320983
Type: Neutral
Formula: C16H16N6O2S2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnnn1-c1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C16H16N6O2S2/c1-9-11(3)26-15(17-9)18-14(24)8-25-16-19-20-21-22(16)13-6-4-5-12(7-13)10(2)23/h4-7H,8H2,1-3H3,(H,17,18,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.476 g/mol  logS: -5.08332  SlogP: 2.66904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172602  Sterimol/B1: 1.969  Sterimol/B2: 3.10856  Sterimol/B3: 3.31713
  Sterimol/B4: 8.50701  Sterimol/L: 20.4071 
 
 Surface and Volume Properties
  Accessible surface: 644.346  Positive charged surface: 317.231  Negative charged surface: 293.533  Volume: 335.5
  Hydrophobic surface: 469.248  Hydrophilic surface: 175.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.