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ASINEX-ZINC00321311

 MMsINC code: MMs00118383
Type: Tautomer
Formula: C13H9BrN2S
SMILES:   Brc1ccc(Sc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C13H9BrN2S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=35.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.199 g/mol  logS: -6.34197  SlogP: 4.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844189  Sterimol/B1: 3.64973  Sterimol/B2: 3.65357  Sterimol/B3: 3.80526
  Sterimol/B4: 5.16523  Sterimol/L: 14.7184 
 
 Surface and Volume Properties
  Accessible surface: 489.684  Positive charged surface: 209.483  Negative charged surface: 280.201  Volume: 244.25
  Hydrophobic surface: 442.754  Hydrophilic surface: 46.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00118382
ASINEX-ZINC00321311