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NIH-ZINC05059801

 MMsINC code: MMs02536475
Type: Neutral
Formula: C14H10BrNO6S
SMILES:   Brc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(O)=O)C(O)=O
InChI:   InChI=1/C14H10BrNO6S/c15-11-6-3-9(14(19)20)7-12(11)23(21,22)16-10-4-1-8(2-5-10)13(17)18/h1-7,16H,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.205 g/mol  logS: -4.07591  SlogP: 2.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226462  Sterimol/B1: 2.75838  Sterimol/B2: 4.97767  Sterimol/B3: 5.69549
  Sterimol/B4: 5.95374  Sterimol/L: 11.9866 
 
 Surface and Volume Properties
  Accessible surface: 525.271  Positive charged surface: 232.461  Negative charged surface: 292.81  Volume: 287
  Hydrophobic surface: 262.655  Hydrophilic surface: 262.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02536476
NIH-ZINC05059801