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ASINEX-ZINC00882094

 MMsINC code: MMs00206351
Type: Neutral
Formula: C14H12BrN3OS
SMILES:   Brc1ccc(nc1)NC(=S)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12BrN3OS/c1-9-2-4-10(5-3-9)13(19)18-14(20)17-12-7-6-11(15)8-16-12/h2-8H,1H3,(H2,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.24 g/mol  logS: -5.43579  SlogP: 3.27932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00276972  Sterimol/B1: 2.51769  Sterimol/B2: 2.51962  Sterimol/B3: 3.35402
  Sterimol/B4: 4.77725  Sterimol/L: 18.7833 
 
 Surface and Volume Properties
  Accessible surface: 540.552  Positive charged surface: 256.645  Negative charged surface: 283.908  Volume: 279.25
  Hydrophobic surface: 420.113  Hydrophilic surface: 120.439
 
 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.