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ENAMINE-ZINC03186061

 MMsINC code: MMs01299440
Type: Ionized
Formula: C11H8NO4S2-
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C11H9NO4S2/c13-11(14)8-4-1-2-5-9(8)12-18(15,16)10-6-3-7-17-10/h1-7,12H,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22682 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: 0.385474  Sterimol/B1: 3.30499  Sterimol/B2: 4.15776  Sterimol/B3: 5.41042
  Sterimol/B4: 5.42288  Sterimol/L: 10.4635 
 
 Surface and Volume Properties
  Accessible surface: 428.876  Positive charged surface: 158.555  Negative charged surface: 270.321  Volume: 227.375
  Hydrophobic surface: 288.212  Hydrophilic surface: 140.664
 
 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:


MMs01299439
ENAMINE-ZINC03186061