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PUBCHEM-ZINC05933972

 MMsINC code: MMs03451826
Type: Neutral
Formula: C13H9BrN2OS
SMILES:   Brc1ccccc1S(=O)c1cccc(N)c1C#N
InChI:   InChI=1/C13H9BrN2OS/c14-10-4-1-2-6-13(10)18(17)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.198 g/mol  logS: -4.66111  SlogP: 3.06968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1415  Sterimol/B1: 2.74069  Sterimol/B2: 3.61976  Sterimol/B3: 4.73091
  Sterimol/B4: 6.42536  Sterimol/L: 11.6522 
 
 Surface and Volume Properties
  Accessible surface: 452.278  Positive charged surface: 210.162  Negative charged surface: 242.116  Volume: 248.125
  Hydrophobic surface: 314.128  Hydrophilic surface: 138.15
 
 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.