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PUBCHEM-ZINC00334529

 MMsINC code: MMs02657420
Type: Neutral
Formula: C6H4Br2OS
SMILES:   Brc1cc(Br)sc1C(=O)C
InChI:   InChI=1/C6H4Br2OS/c1-3(9)6-4(7)2-5(8)10-6/h2H,1H3

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Potential Energy
Epot(MMFF94)=20.0991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.971 g/mol  logS: -3.99586  SlogP: 3.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227319  Sterimol/B1: 2.19268  Sterimol/B2: 2.51216  Sterimol/B3: 3.71728
  Sterimol/B4: 5.60542  Sterimol/L: 10.7023 
 
 Surface and Volume Properties
  Accessible surface: 364.234  Positive charged surface: 88.0543  Negative charged surface: 276.179  Volume: 172.25
  Hydrophobic surface: 333.687  Hydrophilic surface: 30.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.