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PUBCHEM-ZINC00678554

 MMsINC code: MMs02726044
Type: Neutral
Formula: C14H12BrN3OS
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)Nc1ccccc1C
InChI:   InChI=1/C14H12BrN3OS/c1-9-4-2-3-5-12(9)17-14(20)18-13(19)10-6-11(15)8-16-7-10/h2-8H,1H3,(H2,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.24 g/mol  logS: -4.81108  SlogP: 3.27932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251918  Sterimol/B1: 2.12822  Sterimol/B2: 2.63058  Sterimol/B3: 3.29294
  Sterimol/B4: 6.55766  Sterimol/L: 17.138 
 
 Surface and Volume Properties
  Accessible surface: 532.275  Positive charged surface: 264.19  Negative charged surface: 268.084  Volume: 280.25
  Hydrophobic surface: 416.717  Hydrophilic surface: 115.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.