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CHEMBLOCK-ZINC00094310

 MMsINC code: MMs00496949
Type: Ionized
Formula: C13H12NO4S2-
SMILES:   s1cccc1S(=O)(=O)NC(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C13H13NO4S2/c15-12(16)9-11(10-5-2-1-3-6-10)14-20(17,18)13-7-4-8-19-13/h1-8,11,14H,9H2,(H,15,16)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.63343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.09398  SlogP: 1.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24715  Sterimol/B1: 2.41981  Sterimol/B2: 3.53754  Sterimol/B3: 3.79344
  Sterimol/B4: 8.36278  Sterimol/L: 12.9231 
 
 Surface and Volume Properties
  Accessible surface: 468.364  Positive charged surface: 211.026  Negative charged surface: 257.337  Volume: 262.375
  Hydrophobic surface: 301.627  Hydrophilic surface: 166.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00496948
CHEMBLOCK-ZINC00094310