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CHEMBRIDGE-ZINC02306490

 MMsINC code: MMs00706752
Type: Tautomer
Formula: C13H13BrN2S
SMILES:   BrC(Cn1c2c(nc1SCC=C)cccc2)=C
InChI:   InChI=1/C13H13BrN2S/c1-3-8-17-13-15-11-6-4-5-7-12(11)16(13)9-10(2)14/h3-7H,1-2,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.231 g/mol  logS: -5.47327  SlogP: 4.5983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581084  Sterimol/B1: 2.62306  Sterimol/B2: 3.82248  Sterimol/B3: 4.64895
  Sterimol/B4: 6.23309  Sterimol/L: 14.2576 
 
 Surface and Volume Properties
  Accessible surface: 496.94  Positive charged surface: 241.32  Negative charged surface: 255.62  Volume: 262.125
  Hydrophobic surface: 362.081  Hydrophilic surface: 134.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00706751
CHEMBRIDGE-ZINC02306490