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CHEMBRIDGE-ZINC00317081

 MMsINC code: MMs00607845
Type: Neutral
Formula: C12H9BrN4OS
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)Nc1ncccc1
InChI:   InChI=1/C12H9BrN4OS/c13-9-5-8(6-14-7-9)11(18)17-12(19)16-10-3-1-2-4-15-10/h1-7H,(H2,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.201 g/mol  logS: -3.70373  SlogP: 2.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00040851  Sterimol/B1: 2.16642  Sterimol/B2: 2.54592  Sterimol/B3: 2.99514
  Sterimol/B4: 4.93939  Sterimol/L: 17.0699 
 
 Surface and Volume Properties
  Accessible surface: 501.08  Positive charged surface: 258.67  Negative charged surface: 242.41  Volume: 257.125
  Hydrophobic surface: 365.427  Hydrophilic surface: 135.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.