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IBS-ZINC02446847

 MMsINC code: MMs01867196
Type: Neutral
Formula: C15H14BrN5S+2
SMILES:   Brc1cc2[nH]c(SCc3[nH+]c4c([nH]3)cccc4)[nH+]c2nc1C
InChI:   InChI=1/C15H12BrN5S/c1-8-9(16)6-12-14(17-8)21-15(20-12)22-7-13-18-10-4-2-3-5-11(10)19-13/h2-6H,7H2,1H3,(H,18,19)(H,17,20,21)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.282 g/mol  logS: -6.78106  SlogP: 3.30202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125749  Sterimol/B1: 2.51344  Sterimol/B2: 2.72323  Sterimol/B3: 3.97054
  Sterimol/B4: 5.68159  Sterimol/L: 18.9367 
 
 Surface and Volume Properties
  Accessible surface: 591.219  Positive charged surface: 338.398  Negative charged surface: 252.822  Volume: 304
  Hydrophobic surface: 387.767  Hydrophilic surface: 203.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01867197
IBS-ZINC02446847