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ASINEX-ZINC01340407

 MMsINC code: MMs00239646
Type: Neutral
Formula: C16H18N4OS3
SMILES:   s1c2nc(nc(SCC(=O)Nc3sccn3)c2c(C)c1C)C(C)C
InChI:   InChI=1/C16H18N4OS3/c1-8(2)13-19-14(12-9(3)10(4)24-15(12)20-13)23-7-11(21)18-16-17-5-6-22-16/h5-6,8H,7H2,1-4H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.545 g/mol  logS: -6.22282  SlogP: 4.61884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347363  Sterimol/B1: 2.84974  Sterimol/B2: 3.61773  Sterimol/B3: 3.63006
  Sterimol/B4: 9.75795  Sterimol/L: 17.069 
 
 Surface and Volume Properties
  Accessible surface: 624.954  Positive charged surface: 374.026  Negative charged surface: 246.19  Volume: 337.125
  Hydrophobic surface: 470.275  Hydrophilic surface: 154.679
 
 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.