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ENAMINE-ZINC00704476

 MMsINC code: MMs01235145
Type: Ionized
Formula: C13H9BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C13H10BrNO4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.188 g/mol  logS: -4.36696  SlogP: 1.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26478  Sterimol/B1: 2.55234  Sterimol/B2: 5.12745  Sterimol/B3: 5.17952
  Sterimol/B4: 5.71378  Sterimol/L: 12.3104 
 
 Surface and Volume Properties
  Accessible surface: 491.01  Positive charged surface: 171.994  Negative charged surface: 319.017  Volume: 263.125
  Hydrophobic surface: 317.957  Hydrophilic surface: 173.053
 
 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:


MMs01235144
ENAMINE-ZINC00704476