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CHEMBRIDGE-ZINC00045870

 MMsINC code: MMs00584685
Type: Neutral
Formula: C11H9BrN2OS
SMILES:   Brc1cc(ccc1C)C(=O)Nc1sccn1
InChI:   InChI=1/C11H9BrN2OS/c1-7-2-3-8(6-9(7)12)10(15)14-11-13-4-5-16-11/h2-6H,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=48.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.176 g/mol  logS: -4.0771  SlogP: 3.46632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468861  Sterimol/B1: 2.18299  Sterimol/B2: 2.51231  Sterimol/B3: 4.22802
  Sterimol/B4: 4.77907  Sterimol/L: 14.661 
 
 Surface and Volume Properties
  Accessible surface: 455.1  Positive charged surface: 204.748  Negative charged surface: 250.352  Volume: 227.125
  Hydrophobic surface: 383.559  Hydrophilic surface: 71.541
 
 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.