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MAYBRIDGE-ZINC00172045

 MMsINC code: MMs02146533
Type: Neutral
Formula: C16H12BrNOS
SMILES:   Brc1ccc(cc1)-c1nc(sc1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H12BrNOS/c1-19-14-8-4-12(5-9-14)16-18-15(10-20-16)11-2-6-13(17)7-3-11/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.248 g/mol  logS: -6.47612  SlogP: 5.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0028693  Sterimol/B1: 2.37403  Sterimol/B2: 2.37636  Sterimol/B3: 3.14128
  Sterimol/B4: 6.66432  Sterimol/L: 17.7249 
 
 Surface and Volume Properties
  Accessible surface: 540.594  Positive charged surface: 248.467  Negative charged surface: 292.126  Volume: 288.125
  Hydrophobic surface: 517.575  Hydrophilic surface: 23.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.