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IBS-ZINC02263998

 MMsINC code: MMs01818341
Type: Neutral
Formula: C17H13BrN4O2S
SMILES:   Brc1ccc(nc1)NC(=S)NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C17H13BrN4O2S/c1-10-14(15(22-24-10)11-5-3-2-4-6-11)16(23)21-17(25)20-13-8-7-12(18)9-19-13/h2-9H,1H3,(H2,19,20,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.287 g/mol  logS: -6.31679  SlogP: 3.93432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068236  Sterimol/B1: 2.29543  Sterimol/B2: 3.88236  Sterimol/B3: 4.05769
  Sterimol/B4: 10.1779  Sterimol/L: 17.1616 
 
 Surface and Volume Properties
  Accessible surface: 611.754  Positive charged surface: 269.326  Negative charged surface: 342.429  Volume: 331.375
  Hydrophobic surface: 476.434  Hydrophilic surface: 135.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.