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PUBCHEM-ZINC05275139

 MMsINC code: MMs03229749
Type: Neutral
Formula: C16H13BrOS
SMILES:   Brc1ccc(cc1)C(=O)\C=C\c1ccc(SC)cc1
InChI:   InChI=1/C16H13BrOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.249 g/mol  logS: -6.0753  SlogP: 5.0671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00303324  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 2.79773
  Sterimol/B4: 6.75846  Sterimol/L: 17.1066 
 
 Surface and Volume Properties
  Accessible surface: 541.565  Positive charged surface: 210.396  Negative charged surface: 331.168  Volume: 283.875
  Hydrophobic surface: 462.151  Hydrophilic surface: 79.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.