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IBS-ZINC02259111

 MMsINC code: MMs01817210
Type: Ionized
Formula: C13H8BrClNO4S-
SMILES:   Brc1ccc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChI:   InChI=1/C13H9BrClNO4S/c14-11-6-1-8(13(17)18)7-12(11)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)=34.257 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: 0.393416  Sterimol/B1: 4.1526  Sterimol/B2: 4.64292  Sterimol/B3: 4.82033
  Sterimol/B4: 5.87846  Sterimol/L: 11.5736 
 
 Surface and Volume Properties
  Accessible surface: 491.3  Positive charged surface: 143.156  Negative charged surface: 348.144  Volume: 280.375
  Hydrophobic surface: 328.333  Hydrophilic surface: 162.967
 
 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:


MMs01817209
IBS-ZINC02259111