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ASINEX-ZINC04980119

 MMsINC code: MMs00420843
Type: Neutral
Formula: C16H16BrNO4S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -4.21404  SlogP: 2.76707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125688  Sterimol/B1: 3.7182  Sterimol/B2: 4.5085  Sterimol/B3: 5.74062
  Sterimol/B4: 8.05118  Sterimol/L: 13.9613 
 
 Surface and Volume Properties
  Accessible surface: 573.891  Positive charged surface: 245.296  Negative charged surface: 328.595  Volume: 320.25
  Hydrophobic surface: 427.791  Hydrophilic surface: 146.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00420844
ASINEX-ZINC04980119