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ENAMINE-ZINC03331330

MMsINC code: MMs01376895

Type: Neutral
Formula: C9H8BrN3OS
SMILES:   Brc1ccc(OCC=2NC(=S)NN=2)cc1
InChI:   InChI=1/C9H8BrN3OS/c10-6-1-3-7(4-2-6)14-5-8-11-9(15)13-12-8/h1-4H,5H2,(H2,11,12,13,15)

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Potential Energy
Epot(MMFF94)=53.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.153 g/mol  logS: -4.33567  SlogP: 1.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624118  Sterimol/B1: 2.37321  Sterimol/B2: 2.3769  Sterimol/B3: 2.50431
  Sterimol/B4: 5.11774  Sterimol/L: 16.5489 
 
 Surface and Volume Properties
  Accessible surface: 451.513  Positive charged surface: 185.617  Negative charged surface: 265.896  Volume: 211.25
  Hydrophobic surface: 266.489  Hydrophilic surface: 185.024
 
 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.