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CHEMBRIDGE-ZINC00352652

 MMsINC code: MMs00609147
Type: Tautomer
Formula: C14H11BrN2S
SMILES:   BrC(Cn1c2c(nc1-c1sccc1)cccc2)=C
InChI:   InChI=1/C14H11BrN2S/c1-10(15)9-17-12-6-3-2-5-11(12)16-14(17)13-7-4-8-18-13/h2-8H,1,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.226 g/mol  logS: -5.66211  SlogP: 5.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628993  Sterimol/B1: 2.41413  Sterimol/B2: 3.1171  Sterimol/B3: 4.17851
  Sterimol/B4: 7.0218  Sterimol/L: 13.3555 
 
 Surface and Volume Properties
  Accessible surface: 465.003  Positive charged surface: 199.565  Negative charged surface: 265.438  Volume: 260.5
  Hydrophobic surface: 406.945  Hydrophilic surface: 58.058
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00609146
CHEMBRIDGE-ZINC00352652