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ASINEX-ZINC06680534

 MMsINC code: MMs00444326
Type: Ionized
Formula: C16H15N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H16N2O5S2/c19-15(17-13-6-2-1-5-12(13)16(20)21)14-9-11(10-24-14)25(22,23)18-7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -3.85733  SlogP: 1.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462524  Sterimol/B1: 3.52541  Sterimol/B2: 3.6428  Sterimol/B3: 4.80392
  Sterimol/B4: 5.83626  Sterimol/L: 17.2142 
 
 Surface and Volume Properties
  Accessible surface: 573.111  Positive charged surface: 288.643  Negative charged surface: 284.467  Volume: 316
  Hydrophobic surface: 400.082  Hydrophilic surface: 173.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00444325
ASINEX-ZINC06680534