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CHEMBRIDGE-ZINC03888120

 MMsINC code: MMs00756621
Type: Ionized
Formula: C10H11BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)[O-]
InChI:   InChI=1/C10H12BrNO4S/c1-6(2)12-17(15,16)7-3-4-9(11)8(5-7)10(13)14/h3-6,12H,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.97548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.171 g/mol  logS: -3.19752  SlogP: 0.4993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202448  Sterimol/B1: 3.85219  Sterimol/B2: 4.16242  Sterimol/B3: 4.26096
  Sterimol/B4: 5.327  Sterimol/L: 12.6909 
 
 Surface and Volume Properties
  Accessible surface: 459.282  Positive charged surface: 179.894  Negative charged surface: 279.389  Volume: 238.75
  Hydrophobic surface: 263.87  Hydrophilic surface: 195.412
 
 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:


MMs00756620
CHEMBRIDGE-ZINC03888120