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NCID-ZINC01679955

 MMsINC code: MMs02314436
Type: Neutral
Formula: C10H13BrO2S
SMILES:   BrC(C(S(=O)(=O)c1ccccc1)C)C
InChI:   InChI=1/C10H13BrO2S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=40.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.182 g/mol  logS: -3.27352  SlogP: 3.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130901  Sterimol/B1: 2.39666  Sterimol/B2: 2.47659  Sterimol/B3: 4.69147
  Sterimol/B4: 4.98006  Sterimol/L: 12.6284 
 
 Surface and Volume Properties
  Accessible surface: 410.728  Positive charged surface: 188.178  Negative charged surface: 222.55  Volume: 216.375
  Hydrophobic surface: 262.794  Hydrophilic surface: 147.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.