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ASINEX-ZINC04492445

 MMsINC code: MMs00343017
Type: Ionized
Formula: C16H15N2O6S2-
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H16N2O6S2/c19-15(17-12-3-1-11(2-4-12)16(20)21)14-9-13(10-25-14)26(22,23)18-5-7-24-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.436 g/mol  logS: -3.59643  SlogP: 0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555799  Sterimol/B1: 3.30211  Sterimol/B2: 4.39012  Sterimol/B3: 4.4165
  Sterimol/B4: 5.98655  Sterimol/L: 18.7545 
 
 Surface and Volume Properties
  Accessible surface: 595.773  Positive charged surface: 303.539  Negative charged surface: 292.234  Volume: 325
  Hydrophobic surface: 387.44  Hydrophilic surface: 208.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00343016
ASINEX-ZINC04492445