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PUBCHEM-ZINC02857837

 MMsINC code: MMs02942179
Type: Neutral
Formula: C13H11BrClN3OS
SMILES:   Brc1ccc(nc1)NC(=S)Nc1cc(Cl)ccc1OC
InChI:   InChI=1/C13H11BrClN3OS/c1-19-11-4-3-9(15)6-10(11)17-13(20)18-12-5-2-8(14)7-16-12/h2-7H,1H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.674 g/mol  logS: -5.39687  SlogP: 4.315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035543  Sterimol/B1: 2.5648  Sterimol/B2: 2.72503  Sterimol/B3: 3.42298
  Sterimol/B4: 8.36907  Sterimol/L: 15.7463 
 
 Surface and Volume Properties
  Accessible surface: 544.695  Positive charged surface: 268.522  Negative charged surface: 276.173  Volume: 283.5
  Hydrophobic surface: 447.622  Hydrophilic surface: 97.073
 
 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: no related molecules available.