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ENAMINE-ZINC06654060

 MMsINC code: MMs01694027
Type: Neutral
Formula: C13H9BrN2OS
SMILES:   BrC=1C=CC(=O)N(C=1)Cc1sc2c(n1)cccc2
InChI:   InChI=1/C13H9BrN2OS/c14-9-5-6-13(17)16(7-9)8-12-15-10-3-1-2-4-11(10)18-12/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=50.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.198 g/mol  logS: -4.02826  SlogP: 3.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115694  Sterimol/B1: 3.01323  Sterimol/B2: 3.14377  Sterimol/B3: 4.48939
  Sterimol/B4: 5.5803  Sterimol/L: 13.5962 
 
 Surface and Volume Properties
  Accessible surface: 488.628  Positive charged surface: 205.95  Negative charged surface: 282.678  Volume: 248.875
  Hydrophobic surface: 426.721  Hydrophilic surface: 61.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.