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ASINEX-ZINC04188526

 MMsINC code: MMs00316365
Type: Ionized
Formula: C10H9BrNO4S-
SMILES:   Brc1ccc(NC(=O)CS(=O)CC(=O)[O-])cc1
InChI:   InChI=1/C10H10BrNO4S/c11-7-1-3-8(4-2-7)12-9(13)5-17(16)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.155 g/mol  logS: -3.1943  SlogP: -0.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196426  Sterimol/B1: 2.80644  Sterimol/B2: 2.88934  Sterimol/B3: 3.05445
  Sterimol/B4: 4.9813  Sterimol/L: 16.0802 
 
 Surface and Volume Properties
  Accessible surface: 468.141  Positive charged surface: 188.558  Negative charged surface: 279.583  Volume: 233.125
  Hydrophobic surface: 318.956  Hydrophilic surface: 149.185
 
 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:


MMs00316364
ASINEX-ZINC04188526