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NCID-ZINC01695812

 MMsINC code: MMs02326662
Type: Neutral
Formula: C12H16N6S
SMILES:   s1nc2c(nc(nc2N2CCCC2)N2CCCC2)n1
InChI:   InChI=1/C12H16N6S/c1-2-6-17(5-1)11-9-10(16-19-15-9)13-12(14-11)18-7-3-4-8-18/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.368 g/mol  logS: -3.43457  SlogP: 1.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670615  Sterimol/B1: 2.45156  Sterimol/B2: 3.4708  Sterimol/B3: 3.99796
  Sterimol/B4: 7.52412  Sterimol/L: 13.5016 
 
 Surface and Volume Properties
  Accessible surface: 482.108  Positive charged surface: 391.803  Negative charged surface: 90.3055  Volume: 248.125
  Hydrophobic surface: 313.12  Hydrophilic surface: 168.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.