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IBS-ZINC05224074

 MMsINC code: MMs01932886
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-4-6-12(7-5-9)22(20,21)14-10-2-1-3-11(8-10)15(18)19/h1-8,14H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -3.80635  SlogP: 2.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216796  Sterimol/B1: 2.53183  Sterimol/B2: 4.74126  Sterimol/B3: 5.89612
  Sterimol/B4: 6.17407  Sterimol/L: 12.6443 
 
 Surface and Volume Properties
  Accessible surface: 498.17  Positive charged surface: 213.562  Negative charged surface: 284.607  Volume: 256
  Hydrophobic surface: 238.882  Hydrophilic surface: 259.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01932887
IBS-ZINC05224074