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ASINEX-ZINC00754636

 MMsINC code: MMs00157040
Type: Ionized
Formula: C13H8BrClNO4S-
SMILES:   Brc1cc(C(=O)[O-])c(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9862 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: 0.453412  Sterimol/B1: 4.47606  Sterimol/B2: 4.72192  Sterimol/B3: 4.77228
  Sterimol/B4: 5.76301  Sterimol/L: 12.2438 
 
 Surface and Volume Properties
  Accessible surface: 498.536  Positive charged surface: 138.066  Negative charged surface: 360.47  Volume: 277.5
  Hydrophobic surface: 360.176  Hydrophilic surface: 138.36
 
 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:


MMs00157039
ASINEX-ZINC00754636