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PUBCHEM-ZINC06276589

 MMsINC code: MMs03653738
Type: Neutral
Formula: C14H12BrN3OS
SMILES:   Brc1cc(\C=N\c2ccc(NC(=S)N)cc2)c(O)cc1
InChI:   InChI=1/C14H12BrN3OS/c15-10-1-6-13(19)9(7-10)8-17-11-2-4-12(5-3-11)18-14(16)20/h1-8,19H,(H3,16,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.24 g/mol  logS: -5.22243  SlogP: 3.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151503  Sterimol/B1: 2.27734  Sterimol/B2: 3.41955  Sterimol/B3: 3.56135
  Sterimol/B4: 5.29986  Sterimol/L: 17.5824 
 
 Surface and Volume Properties
  Accessible surface: 544.63  Positive charged surface: 265.171  Negative charged surface: 279.459  Volume: 280
  Hydrophobic surface: 345.117  Hydrophilic surface: 199.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.