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PUBCHEM-ZINC05771797

 MMsINC code: MMs03381905
Type: Neutral
Formula: C11H8N2O6S
SMILES:   S(=O)(=O)(N1C=CC(=O)NC1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C11H8N2O6S/c14-9-5-6-13(11(17)12-9)20(18,19)8-4-2-1-3-7(8)10(15)16/h1-6H,(H,15,16)(H,12,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.13042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.259 g/mol  logS: -2.32341  SlogP: 0.139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119706  Sterimol/B1: 2.69688  Sterimol/B2: 3.74949  Sterimol/B3: 3.76764
  Sterimol/B4: 6.43638  Sterimol/L: 13.0207 
 
 Surface and Volume Properties
  Accessible surface: 436.04  Positive charged surface: 216.991  Negative charged surface: 219.049  Volume: 224.375
  Hydrophobic surface: 198.694  Hydrophilic surface: 237.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03381906
PUBCHEM-ZINC05771797