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ASINEX-ZINC00109173

MMsINC code: MMs00076370

Type: Neutral
Formula: C12H13N3OS2
SMILES:   s1c2c(nc1SCC(=O)NN=C(C)C)cccc2
InChI:   InChI=1/C12H13N3OS2/c1-8(2)14-15-11(16)7-17-12-13-9-5-3-4-6-10(9)18-12/h3-6H,7H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.388 g/mol  logS: -4.41846  SlogP: 2.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00642168  Sterimol/B1: 2.37563  Sterimol/B2: 2.51199  Sterimol/B3: 2.57014
  Sterimol/B4: 5.65666  Sterimol/L: 18.151 
 
 Surface and Volume Properties
  Accessible surface: 519.256  Positive charged surface: 276.773  Negative charged surface: 242.482  Volume: 252.875
  Hydrophobic surface: 381.779  Hydrophilic surface: 137.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.