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ENAMINE-ZINC00142794

 MMsINC code: MMs01225405
Type: Neutral
Formula: C17H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)14-6-3-7-15(10-14)18-23(21,22)16-9-8-12-4-1-2-5-13(12)11-16/h1-11,18H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.36 g/mol  logS: -4.894  SlogP: 3.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185738  Sterimol/B1: 3.56404  Sterimol/B2: 3.7671  Sterimol/B3: 4.3638
  Sterimol/B4: 7.17746  Sterimol/L: 13.4556 
 
 Surface and Volume Properties
  Accessible surface: 531.688  Positive charged surface: 258.349  Negative charged surface: 262.268  Volume: 284.25
  Hydrophobic surface: 357.845  Hydrophilic surface: 173.843
 
 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


MMs01225406
ENAMINE-ZINC00142794