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ASINEX-ZINC00811264

 MMsINC code: MMs00175473
Type: Neutral
Formula: C15H12BrN3OS
SMILES:   Brc1ccccc1NC(=O)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H12BrN3OS/c16-10-5-1-2-6-11(10)17-14(20)9-21-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.251 g/mol  logS: -6.51454  SlogP: 4.0562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00884665  Sterimol/B1: 2.63223  Sterimol/B2: 2.90836  Sterimol/B3: 4.03897
  Sterimol/B4: 5.07414  Sterimol/L: 18.5421 
 
 Surface and Volume Properties
  Accessible surface: 566.484  Positive charged surface: 268.712  Negative charged surface: 297.772  Volume: 289
  Hydrophobic surface: 442.605  Hydrophilic surface: 123.879
 
 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.