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ASINEX-ZINC00440741

 MMsINC code: MMs00134890
Type: Ionized
Formula: C11H8NO4S2-
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H9NO4S2/c13-11(14)8-3-5-9(6-4-8)12-18(15,16)10-2-1-7-17-10/h1-7,12H,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -3.24158  SlogP: 0.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245965  Sterimol/B1: 2.40919  Sterimol/B2: 3.00281  Sterimol/B3: 4.63344
  Sterimol/B4: 6.37458  Sterimol/L: 11.5305 
 
 Surface and Volume Properties
  Accessible surface: 447.037  Positive charged surface: 170.012  Negative charged surface: 277.025  Volume: 228.25
  Hydrophobic surface: 270.47  Hydrophilic surface: 176.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00134889
ASINEX-ZINC00440741