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PUBCHEM-ZINC05933063

 MMsINC code: MMs03451005
Type: Neutral
Formula: C13H9BrN2OS
SMILES:   Brc1cc(S(=O)c2cccc(N)c2C#N)ccc1
InChI:   InChI=1/C13H9BrN2OS/c14-9-3-1-4-10(7-9)18(17)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2197 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: 0.139075  Sterimol/B1: 2.71895  Sterimol/B2: 3.52366  Sterimol/B3: 4.78524
  Sterimol/B4: 6.0225  Sterimol/L: 12.2345 
 
 Surface and Volume Properties
  Accessible surface: 466.263  Positive charged surface: 205.142  Negative charged surface: 261.121  Volume: 250
  Hydrophobic surface: 326.307  Hydrophilic surface: 139.956
 
 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.