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ENAMINE-ZINC01926189

 MMsINC code: MMs01245851
Type: Ionized
Formula: C17H12NO4S-
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C17H13NO4S/c19-17(20)13-7-3-8-14(11-13)23(21,22)18-16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -5.15445  SlogP: 2.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.560663  Sterimol/B1: 2.52847  Sterimol/B2: 3.16861  Sterimol/B3: 6.45698
  Sterimol/B4: 7.81938  Sterimol/L: 10.3666 
 
 Surface and Volume Properties
  Accessible surface: 487.952  Positive charged surface: 222.724  Negative charged surface: 260.337  Volume: 286.625
  Hydrophobic surface: 326.205  Hydrophilic surface: 161.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01245850
ENAMINE-ZINC01926189