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ASINEX-ZINC02905795

 MMsINC code: MMs00280860
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1c2nc3CCCCCc3cc2c(N)c1C(=O)Nc1sccn1
InChI:   InChI=1/C16H16N4OS2/c17-12-10-8-9-4-2-1-3-5-11(9)19-15(10)23-13(12)14(21)20-16-18-6-7-22-16/h6-8H,1-5,17H2,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.31086  SlogP: 3.85614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021809  Sterimol/B1: 2.76921  Sterimol/B2: 3.24602  Sterimol/B3: 3.80863
  Sterimol/B4: 4.59332  Sterimol/L: 18.3115 
 
 Surface and Volume Properties
  Accessible surface: 557.139  Positive charged surface: 329.092  Negative charged surface: 223.011  Volume: 303.625
  Hydrophobic surface: 432.714  Hydrophilic surface: 124.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.