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CHEMDIV-ZINC04733842

 MMsINC code: MMs00946043
Type: Tautomer
Formula: C19H16BrN3S
SMILES:   BrC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1sc(cc1)C
InChI:   InChI=1/C19H16BrN3S/c1-12-5-3-4-6-15(12)21-19-18(16-9-7-13(2)24-16)22-17-10-8-14(20)11-23(17)19/h3-11,21H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.328 g/mol  logS: -6.19797  SlogP: 6.30104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147719  Sterimol/B1: 2.21896  Sterimol/B2: 3.43777  Sterimol/B3: 6.32675
  Sterimol/B4: 8.3657  Sterimol/L: 15.7033 
 
 Surface and Volume Properties
  Accessible surface: 601.66  Positive charged surface: 290.439  Negative charged surface: 311.221  Volume: 340
  Hydrophobic surface: 574.494  Hydrophilic surface: 27.166
 
 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:


MMs00946042
CHEMDIV-ZINC04733842