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PUBCHEM-ZINC00258054

 MMsINC code: MMs02646861
Type: Ionized
Formula: C7H7N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C7H7N2O4S/c1-5-2-3-7(14(8,12)13)6(4-5)9(10)11/h2-4H,1H3,(H-,8,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -2.90003  SlogP: 0.87482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815101  Sterimol/B1: 3.10642  Sterimol/B2: 3.15816  Sterimol/B3: 4.1996
  Sterimol/B4: 4.40626  Sterimol/L: 10.6925 
 
 Surface and Volume Properties
  Accessible surface: 364.46  Positive charged surface: 128.213  Negative charged surface: 236.247  Volume: 167.625
  Hydrophobic surface: 195.611  Hydrophilic surface: 168.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02646860
PUBCHEM-ZINC00258054