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ASINEX-ZINC06681680

 MMsINC code: MMs00445157
Type: Ionized
Formula: C14H13N2O5S2-
SMILES:   s1cc(S(=O)(=O)NC(C(=O)[O-])C)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C14H14N2O5S2/c1-9(14(18)19)16-23(20,21)11-7-12(22-8-11)13(17)15-10-5-3-2-4-6-10/h2-9,16H,1H3,(H,15,17)(H,18,19)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.58302  SlogP: 0.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705168  Sterimol/B1: 2.47145  Sterimol/B2: 2.55462  Sterimol/B3: 5.58908
  Sterimol/B4: 6.44077  Sterimol/L: 17.5753 
 
 Surface and Volume Properties
  Accessible surface: 555.333  Positive charged surface: 233.808  Negative charged surface: 321.525  Volume: 293.75
  Hydrophobic surface: 336.819  Hydrophilic surface: 218.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00445156
ASINEX-ZINC06681680