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ASINEX-ZINC00971841

 MMsINC code: MMs00226788
Type: Neutral
Formula: C8H9N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H9N3O5S/c1-6(12)9-10-17(15,16)8-5-3-2-4-7(8)11(13)14/h2-5,10H,1H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.242 g/mol  logS: -2.58758  SlogP: -0.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187201  Sterimol/B1: 2.5653  Sterimol/B2: 3.2137  Sterimol/B3: 5.14637
  Sterimol/B4: 5.60401  Sterimol/L: 11.9957 
 
 Surface and Volume Properties
  Accessible surface: 419.512  Positive charged surface: 182.717  Negative charged surface: 236.794  Volume: 200.625
  Hydrophobic surface: 237.037  Hydrophilic surface: 182.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.