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ENAMINE-ZINC03290160

 MMsINC code: MMs01352838
Type: Ionized
Formula: C15H13N2O5S-
SMILES:   S(=O)(=O)(NNc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H14N2O5S/c1-10(18)12-3-2-4-14(9-12)23(21,22)17-16-13-7-5-11(6-8-13)15(19)20/h2-9,16-17H,1H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -3.56877  SlogP: 0.5581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350369  Sterimol/B1: 2.52356  Sterimol/B2: 3.24652  Sterimol/B3: 3.28617
  Sterimol/B4: 7.91215  Sterimol/L: 16.0004 
 
 Surface and Volume Properties
  Accessible surface: 546.454  Positive charged surface: 247.437  Negative charged surface: 299.017  Volume: 284.375
  Hydrophobic surface: 323.672  Hydrophilic surface: 222.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01352837
ENAMINE-ZINC03290160