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PUBCHEM-ZINC05671653

 MMsINC code: MMs03342454
Type: Ionized
Formula: C15H12BrN2O3S-
SMILES:   Brc1ccc(cc1)\C=C\C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C15H13BrN2O3S/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(9-7-13)22(17,20)21/h1-10H,(H3,17,18,19,20,21)/p-1/b10-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.242 g/mol  logS: -5.20208  SlogP: 3.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165579  Sterimol/B1: 2.47923  Sterimol/B2: 2.64154  Sterimol/B3: 3.74181
  Sterimol/B4: 5.00934  Sterimol/L: 20.0113 
 
 Surface and Volume Properties
  Accessible surface: 576.384  Positive charged surface: 218.866  Negative charged surface: 357.517  Volume: 299.625
  Hydrophobic surface: 422.028  Hydrophilic surface: 154.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03342453
PUBCHEM-ZINC05671653