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CHEMBRIDGE-ZINC00281481

 MMsINC code: MMs00600787
Type: Tautomer
Formula: C10H9BrN2S
SMILES:   BrC(CSc1[nH]c2c(n1)cccc2)=C
InChI:   InChI=1/C10H9BrN2S/c1-7(11)6-14-10-12-8-4-2-3-5-9(8)13-10/h2-5H,1,6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=19.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.166 g/mol  logS: -5.08303  SlogP: 3.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343941  Sterimol/B1: 2.37997  Sterimol/B2: 3.66969  Sterimol/B3: 4.27044
  Sterimol/B4: 4.77138  Sterimol/L: 14.3121 
 
 Surface and Volume Properties
  Accessible surface: 444.292  Positive charged surface: 197.035  Negative charged surface: 247.257  Volume: 215.125
  Hydrophobic surface: 321.173  Hydrophilic surface: 123.119
 
 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:


MMs00600786
CHEMBRIDGE-ZINC00281481