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NCID-ZINC04774351

 MMsINC code: MMs02403754
Type: Ionized
Formula: C7H7N2O6S-
SMILES:   S(=O)(=O)([O-])c1cc(N)c(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H8N2O6S/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.207 g/mol  logS: -2.06796  SlogP: 0.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509839  Sterimol/B1: 2.77871  Sterimol/B2: 3.14436  Sterimol/B3: 3.86118
  Sterimol/B4: 5.75436  Sterimol/L: 11.4429 
 
 Surface and Volume Properties
  Accessible surface: 393.934  Positive charged surface: 184.398  Negative charged surface: 209.536  Volume: 178.625
  Hydrophobic surface: 155.934  Hydrophilic surface: 238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02403753
NCID-ZINC04774351