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ENAMINE-ZINC03275960

 MMsINC code: MMs01345220
Type: Neutral
Formula: C16H16N6OS
SMILES:   s1c(\C=N\n2cnnc2)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C16H16N6OS/c1-2-4-13(5-3-1)15-14(10-19-22-11-17-18-12-22)24-16(20-15)21-6-8-23-9-7-21/h1-5,10-12H,6-9H2/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.411 g/mol  logS: -4.12289  SlogP: 2.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043922  Sterimol/B1: 2.5985  Sterimol/B2: 2.67918  Sterimol/B3: 3.59279
  Sterimol/B4: 9.96149  Sterimol/L: 14.9302 
 
 Surface and Volume Properties
  Accessible surface: 584.502  Positive charged surface: 382.838  Negative charged surface: 201.664  Volume: 309.25
  Hydrophobic surface: 474.474  Hydrophilic surface: 110.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.