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NCID-ZINC05757972

 MMsINC code: MMs02494275
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.2092 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: 0.063869  Sterimol/B1: 2.53791  Sterimol/B2: 3.33346  Sterimol/B3: 4.01699
  Sterimol/B4: 5.25711  Sterimol/L: 13.3681 
 
 Surface and Volume Properties
  Accessible surface: 451.945  Positive charged surface: 102.944  Negative charged surface: 349.001  Volume: 225.875
  Hydrophobic surface: 213.952  Hydrophilic surface: 237.993
 
 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.