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KEYORGANICS-ZINC01395916

 MMsINC code: MMs02103041
Type: Neutral
Formula: C16H11BrN2OS
SMILES:   Brc1ccc(cc1)C(=O)c1sc(nc1)Nc1ccccc1
InChI:   InChI=1/C16H11BrN2OS/c17-12-8-6-11(7-9-12)15(20)14-10-18-16(21-14)19-13-4-2-1-3-5-13/h1-10H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.247 g/mol  logS: -5.79269  SlogP: 4.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121084  Sterimol/B1: 2.58791  Sterimol/B2: 2.76836  Sterimol/B3: 4.13304
  Sterimol/B4: 4.68052  Sterimol/L: 17.8576 
 
 Surface and Volume Properties
  Accessible surface: 550.586  Positive charged surface: 247.86  Negative charged surface: 302.726  Volume: 289.5
  Hydrophobic surface: 479.223  Hydrophilic surface: 71.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.