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APOLLO-ZINC00152862

MMsINC code: MMs00043844

Type: Neutral
Formula: C7H5BrO2S
SMILES:   Brc1cc(sc1)\C=C\C(O)=O
InChI:   InChI=1/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)/b2-1+

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Potential Energy
Epot(MMFF94)=8.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.085 g/mol  logS: -2.75716  SlogP: 2.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.20553e-07  Sterimol/B1: 2.1832  Sterimol/B2: 2.1868  Sterimol/B3: 2.5634
  Sterimol/B4: 4.67083  Sterimol/L: 13.0452 
 
 Surface and Volume Properties
  Accessible surface: 363.335  Positive charged surface: 112.926  Negative charged surface: 250.409  Volume: 163.375
  Hydrophobic surface: 261.365  Hydrophilic surface: 101.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00043845
APOLLO-ZINC00152862