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CHEMBRIDGE-ZINC00678551

 MMsINC code: MMs00639804
Type: Neutral
Formula: C13H10BrN3O2S
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)Nc1ccccc1O
InChI:   InChI=1/C13H10BrN3O2S/c14-9-5-8(6-15-7-9)12(19)17-13(20)16-10-3-1-2-4-11(10)18/h1-7,18H,(H2,16,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.212 g/mol  logS: -4.28866  SlogP: 2.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232472  Sterimol/B1: 2.29559  Sterimol/B2: 2.64115  Sterimol/B3: 3.46829
  Sterimol/B4: 5.59139  Sterimol/L: 17.1424 
 
 Surface and Volume Properties
  Accessible surface: 522.688  Positive charged surface: 259.317  Negative charged surface: 263.371  Volume: 268.375
  Hydrophobic surface: 356.636  Hydrophilic surface: 166.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.