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NCID-ZINC01643930

 MMsINC code: MMs02285185
Type: Neutral
Formula: C12H16BrNO2S
SMILES:   BrC1CCCCC1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H16BrNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=17.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.235 g/mol  logS: -3.27231  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181225  Sterimol/B1: 3.24278  Sterimol/B2: 3.45358  Sterimol/B3: 4.87231
  Sterimol/B4: 5.93719  Sterimol/L: 12.4352 
 
 Surface and Volume Properties
  Accessible surface: 462.499  Positive charged surface: 234.988  Negative charged surface: 227.511  Volume: 254.625
  Hydrophobic surface: 331.479  Hydrophilic surface: 131.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.