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CHEMBRIDGE-ZINC00528816

 MMsINC code: MMs00631194
Type: Neutral
Formula: C13H16N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)Nc1[nH]nc(c1)C
InChI:   InChI=1/C13H16N4OS/c1-3-18-11-6-4-10(5-7-11)14-13(19)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -3.90697  SlogP: 2.92572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341278  Sterimol/B1: 2.97611  Sterimol/B2: 3.25956  Sterimol/B3: 3.58259
  Sterimol/B4: 5.11837  Sterimol/L: 17.369 
 
 Surface and Volume Properties
  Accessible surface: 523.993  Positive charged surface: 330.801  Negative charged surface: 193.192  Volume: 258.625
  Hydrophobic surface: 350.049  Hydrophilic surface: 173.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.