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PUBCHEM-ZINC06512752

 MMsINC code: MMs03777259
Type: Neutral
Formula: C8H4Br2ClNO2S
SMILES:   BrC(Br)(OS(=O)c1ccc(Cl)cc1)C#N
InChI:   InChI=1/C8H4Br2ClNO2S/c9-8(10,5-12)14-15(13)7-3-1-6(11)2-4-7/h1-4H/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=57.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -5.34025  SlogP: 3.76628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638321  Sterimol/B1: 2.53914  Sterimol/B2: 3.33122  Sterimol/B3: 4.01987
  Sterimol/B4: 5.25687  Sterimol/L: 13.3683 
 
 Surface and Volume Properties
  Accessible surface: 452.239  Positive charged surface: 104.284  Negative charged surface: 347.954  Volume: 225.75
  Hydrophobic surface: 213.647  Hydrophilic surface: 238.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.