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NCID-ZINC01711123

 MMsINC code: MMs02338231
Type: Neutral
Formula: C9H11Br2NO2S
SMILES:   BrCC(NS(=O)(=O)c1ccccc1)CBr
InChI:   InChI=1/C9H11Br2NO2S/c10-6-8(7-11)12-15(13,14)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2

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Potential Energy
Epot(MMFF94)=24.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.066 g/mol  logS: -3.40992  SlogP: 2.1233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215645  Sterimol/B1: 2.97947  Sterimol/B2: 4.10701  Sterimol/B3: 4.12382
  Sterimol/B4: 5.53393  Sterimol/L: 11.563 
 
 Surface and Volume Properties
  Accessible surface: 427.54  Positive charged surface: 187.826  Negative charged surface: 239.714  Volume: 237.75
  Hydrophobic surface: 231.938  Hydrophilic surface: 195.602
 
 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.