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PUBCHEM-ZINC05671653

 MMsINC code: MMs03342453
Type: Neutral
Formula: C15H13BrN2O3S
SMILES:   Brc1ccc(cc1)\C=C\C(=O)Nc1ccc(S(=O)(=O)N)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,(H,18,19)(H2,17,20,21)/b10-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.25 g/mol  logS: -5.17769  SlogP: 2.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151294  Sterimol/B1: 2.50228  Sterimol/B2: 3.0619  Sterimol/B3: 3.2
  Sterimol/B4: 5.30219  Sterimol/L: 20.185 
 
 Surface and Volume Properties
  Accessible surface: 573.879  Positive charged surface: 240.664  Negative charged surface: 333.215  Volume: 296.25
  Hydrophobic surface: 400.196  Hydrophilic surface: 173.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03342454
PUBCHEM-ZINC05671653