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MAYBRIDGE-ZINC00079219

 MMsINC code: MMs02128638
Type: Neutral
Formula: C8H9N3O3S
SMILES:   S(CC(=O)NN)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H9N3O3S/c9-10-8(12)5-15-7-4-2-1-3-6(7)11(13)14/h1-4H,5,9H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -3.455  SlogP: 0.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081679  Sterimol/B1: 2.28574  Sterimol/B2: 2.46397  Sterimol/B3: 3.23341
  Sterimol/B4: 6.02171  Sterimol/L: 13.3392 
 
 Surface and Volume Properties
  Accessible surface: 410.489  Positive charged surface: 206.211  Negative charged surface: 204.278  Volume: 187.5
  Hydrophobic surface: 179.519  Hydrophilic surface: 230.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.