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MAYBRIDGE-ZINC03118289

 MMsINC code: MMs02160267
Type: Neutral
Formula: C8H11N3O3S
SMILES:   s1cc(nc1N\C=N\O)CC(OCC)=O
InChI:   InChI=1/C8H11N3O3S/c1-2-14-7(12)3-6-4-15-8(11-6)9-5-10-13/h4-5,13H,2-3H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.26 g/mol  logS: -1.69317  SlogP: 1.07807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337951  Sterimol/B1: 2.83234  Sterimol/B2: 3.14358  Sterimol/B3: 3.42612
  Sterimol/B4: 4.997  Sterimol/L: 15.5536 
 
 Surface and Volume Properties
  Accessible surface: 450.068  Positive charged surface: 305.659  Negative charged surface: 144.409  Volume: 198.25
  Hydrophobic surface: 247.846  Hydrophilic surface: 202.222
 
 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.