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CHEMDIV-ZINC03315136

 MMsINC code: MMs00910507
Type: Neutral
Formula: C14H11BrN4S2
SMILES:   Brc1ccc(cc1)-c1nc(sc1)Nc1ncc(SC)cn1
InChI:   InChI=1/C14H11BrN4S2/c1-20-11-6-16-13(17-7-11)19-14-18-12(8-21-14)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.306 g/mol  logS: -6.48814  SlogP: 4.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0023278  Sterimol/B1: 2.36732  Sterimol/B2: 2.37487  Sterimol/B3: 2.37512
  Sterimol/B4: 5.84011  Sterimol/L: 19.4674 
 
 Surface and Volume Properties
  Accessible surface: 573.61  Positive charged surface: 274.002  Negative charged surface: 299.608  Volume: 300.125
  Hydrophobic surface: 455.344  Hydrophilic surface: 118.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.