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ASINEX-ZINC06681556

 MMsINC code: MMs00445019
Type: Ionized
Formula: C13H11N2O5S2-
SMILES:   s1cc(S(=O)(=O)Nc2cc(ccc2)C(=O)[O-])cc1C(=O)NC
InChI:   InChI=1/C13H12N2O5S2/c1-14-12(16)11-6-10(7-21-11)22(19,20)15-9-4-2-3-8(5-9)13(17)18/h2-7,15H,1H3,(H,14,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.372 g/mol  logS: -3.22937  SlogP: 0.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758658  Sterimol/B1: 3.41898  Sterimol/B2: 3.50097  Sterimol/B3: 4.64363
  Sterimol/B4: 6.52218  Sterimol/L: 14.9196 
 
 Surface and Volume Properties
  Accessible surface: 524.372  Positive charged surface: 249.101  Negative charged surface: 275.271  Volume: 275.125
  Hydrophobic surface: 298.841  Hydrophilic surface: 225.531
 
 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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Parent related molecule:


MMs00445018
ASINEX-ZINC06681556