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ENAMINE-ZINC03288037

 MMsINC code: MMs01351615
Type: Neutral
Formula: C16H12BrN3OS
SMILES:   Brc1cc(NC(=O)CSc2ncnc3c2cccc3)ccc1
InChI:   InChI=1/C16H12BrN3OS/c17-11-4-3-5-12(8-11)20-15(21)9-22-16-13-6-1-2-7-14(13)18-10-19-16/h1-8,10H,9H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.262 g/mol  logS: -6.5539  SlogP: 4.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115068  Sterimol/B1: 2.54617  Sterimol/B2: 3.01177  Sterimol/B3: 3.1989
  Sterimol/B4: 7.07605  Sterimol/L: 18.6414 
 
 Surface and Volume Properties
  Accessible surface: 565.709  Positive charged surface: 277.429  Negative charged surface: 282.745  Volume: 302.125
  Hydrophobic surface: 435.336  Hydrophilic surface: 130.373
 
 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.