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CHEMDIV-ZINC04733851

 MMsINC code: MMs00946052
Type: Tautomer
Formula: C18H14BrN3S
SMILES:   BrC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1sccc1
InChI:   InChI=1/C18H14BrN3S/c1-12-5-2-3-6-14(12)20-18-17(15-7-4-10-23-15)21-16-9-8-13(19)11-22(16)18/h2-11,20H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.301 g/mol  logS: -5.88458  SlogP: 5.99262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187792  Sterimol/B1: 2.25708  Sterimol/B2: 4.48253  Sterimol/B3: 6.21607
  Sterimol/B4: 8.47884  Sterimol/L: 12.6749 
 
 Surface and Volume Properties
  Accessible surface: 570.382  Positive charged surface: 257.474  Negative charged surface: 312.907  Volume: 324.75
  Hydrophobic surface: 543.215  Hydrophilic surface: 27.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00946051
CHEMDIV-ZINC04733851