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PUBCHEM-ZINC02764181

 MMsINC code: MMs02919561
Type: Neutral
Formula: C11H11N5O5S
SMILES:   S(=O)(=O)(NC)c1ccc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc1
InChI:   InChI=1/C11H11N5O5S/c1-12-22(20,21)8-4-2-7(3-5-8)14-11(17)10-9(16(18)19)6-13-15-10/h2-6,12H,1H3,(H,13,15)(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.305 g/mol  logS: -2.57204  SlogP: 0.4783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379445  Sterimol/B1: 2.36708  Sterimol/B2: 3.00172  Sterimol/B3: 4.34763
  Sterimol/B4: 6.0466  Sterimol/L: 15.2204 
 
 Surface and Volume Properties
  Accessible surface: 508.76  Positive charged surface: 279.609  Negative charged surface: 229.151  Volume: 255.875
  Hydrophobic surface: 250.461  Hydrophilic surface: 258.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.