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ASINEX-ZINC04980119

 MMsINC code: MMs00420844
Type: Ionized
Formula: C16H15BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)[O-])cc1
InChI:   InChI=1/C16H16BrNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(12-16(19)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.269 g/mol  logS: -4.47449  SlogP: 1.43237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130967  Sterimol/B1: 3.81977  Sterimol/B2: 4.74894  Sterimol/B3: 5.59606
  Sterimol/B4: 7.40216  Sterimol/L: 13.585 
 
 Surface and Volume Properties
  Accessible surface: 567.821  Positive charged surface: 221.4  Negative charged surface: 346.421  Volume: 319.75
  Hydrophobic surface: 426.062  Hydrophilic surface: 141.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00420843
ASINEX-ZINC04980119