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PUBCHEM-ZINC05132631

 MMsINC code: MMs03207586
Type: Ionized
Formula: C15H13BrNO4S-
SMILES:   Brc1ccccc1NS(=O)(=O)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C15H14BrNO4S/c1-9-7-11(15(18)19)8-14(10(9)2)22(20,21)17-13-6-4-3-5-12(13)16/h3-8,17H,1-2H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.242 g/mol  logS: -5.00135  SlogP: 2.23024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198352  Sterimol/B1: 2.26236  Sterimol/B2: 3.41098  Sterimol/B3: 5.84794
  Sterimol/B4: 6.7081  Sterimol/L: 13.0257 
 
 Surface and Volume Properties
  Accessible surface: 533.992  Positive charged surface: 206.189  Negative charged surface: 327.803  Volume: 297.25
  Hydrophobic surface: 383.383  Hydrophilic surface: 150.609
 
 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:


MMs03207585
PUBCHEM-ZINC05132631