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CHEMBLOCK-ZINC02996655

 MMsINC code: MMs00534823
Type: Neutral
Formula: C13H16N4O2S
SMILES:   S(CCOc1cc(OC)ccc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H16N4O2S/c1-18-9-3-2-4-10(7-9)19-5-6-20-13-16-11(14)8-12(15)17-13/h2-4,7-8H,5-6H2,1H3,(H4,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -3.87026  SlogP: 1.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00535351  Sterimol/B1: 2.37506  Sterimol/B2: 2.378  Sterimol/B3: 3.51498
  Sterimol/B4: 5.40371  Sterimol/L: 18.7889 
 
 Surface and Volume Properties
  Accessible surface: 555.958  Positive charged surface: 384.091  Negative charged surface: 171.867  Volume: 270.125
  Hydrophobic surface: 321.208  Hydrophilic surface: 234.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.