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PUBCHEM-ZINC00216666

 MMsINC code: MMs02640979
Type: Neutral
Formula: C13H9NO6S
SMILES:   S(=O)(=O)(c1ccccc1C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9NO6S/c15-13(16)11-3-1-2-4-12(11)21(19,20)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.282 g/mol  logS: -4.10906  SlogP: 2.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162284  Sterimol/B1: 2.38075  Sterimol/B2: 3.65363  Sterimol/B3: 5.43159
  Sterimol/B4: 5.6458  Sterimol/L: 13.2978 
 
 Surface and Volume Properties
  Accessible surface: 460.123  Positive charged surface: 193.115  Negative charged surface: 267.008  Volume: 241
  Hydrophobic surface: 261.602  Hydrophilic surface: 198.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02640980
PUBCHEM-ZINC00216666