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NCID-ZINC01699339

 MMsINC code: MMs02329500
Type: Neutral
Formula: C9H5Br3O2S
SMILES:   BrC(Br)(Br)C1Sc2c(cccc2)C(O1)=O
InChI:   InChI=1/C9H5Br3O2S/c10-9(11,12)8-14-7(13)5-3-1-2-4-6(5)15-8/h1-4,8H/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=55.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.915 g/mol  logS: -6.21009  SlogP: 4.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513419  Sterimol/B1: 3.07489  Sterimol/B2: 4.16226  Sterimol/B3: 4.18489
  Sterimol/B4: 4.47099  Sterimol/L: 12.4023 
 
 Surface and Volume Properties
  Accessible surface: 445.904  Positive charged surface: 110.354  Negative charged surface: 335.55  Volume: 241.125
  Hydrophobic surface: 172.532  Hydrophilic surface: 273.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.