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ASINEX-ZINC05017344

 MMsINC code: MMs00436511
Type: Neutral
Formula: C11H15N3OS
SMILES:   s1c2nc(nc(NCCO)c2cc1CC)C
InChI:   InChI=1/C11H15N3OS/c1-3-8-6-9-10(12-4-5-15)13-7(2)14-11(9)16-8/h6,15H,3-5H2,1-2H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -2.9653  SlogP: 1.96629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544876  Sterimol/B1: 2.09244  Sterimol/B2: 3.5468  Sterimol/B3: 4.88668
  Sterimol/B4: 6.77702  Sterimol/L: 12.702 
 
 Surface and Volume Properties
  Accessible surface: 477.387  Positive charged surface: 331.084  Negative charged surface: 140.853  Volume: 226.625
  Hydrophobic surface: 342.656  Hydrophilic surface: 134.731
 
 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.