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PUBCHEM-ZINC02928183

 MMsINC code: MMs02961070
Type: Ionized
Formula: C13H11BrNO4S2-
SMILES:   Brc1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])cc1
InChI:   InChI=1/C13H12BrNO4S2/c14-11-6-7-12(20-11)21(18,19)15-10(13(16)17)8-9-4-2-1-3-5-9/h1-7,10,15H,8H2,(H,16,17)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.27 g/mol  logS: -4.67518  SlogP: 1.15007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268524  Sterimol/B1: 2.48658  Sterimol/B2: 3.47241  Sterimol/B3: 5.1772
  Sterimol/B4: 7.01636  Sterimol/L: 12.2675 
 
 Surface and Volume Properties
  Accessible surface: 487.511  Positive charged surface: 182.635  Negative charged surface: 304.876  Volume: 289.625
  Hydrophobic surface: 337.09  Hydrophilic surface: 150.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02961069
PUBCHEM-ZINC02928183