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PUBCHEM-ZINC00855875

 MMsINC code: MMs02739631
Type: Ionized
Formula: C13H8BrClNO4S-
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2)cc1
InChI:   InChI=1/C13H9BrClNO4S/c14-8-1-3-9(4-2-8)16-21(19,20)10-5-6-12(15)11(7-10)13(17)18/h1-7,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.633 g/mol  logS: -5.10125  SlogP: 2.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330053  Sterimol/B1: 2.70312  Sterimol/B2: 4.82399  Sterimol/B3: 5.91756
  Sterimol/B4: 5.9891  Sterimol/L: 12.8447 
 
 Surface and Volume Properties
  Accessible surface: 506.729  Positive charged surface: 148.096  Negative charged surface: 358.634  Volume: 280
  Hydrophobic surface: 342.507  Hydrophilic surface: 164.222
 
 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:


MMs02739630
PUBCHEM-ZINC00855875