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ENAMINE-ZINC02381177

 MMsINC code: MMs01250528
Type: Neutral
Formula: C6H4Br2OS
SMILES:   Brc1sc(cc1)C(=O)CBr
InChI:   InChI=1/C6H4Br2OS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2

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Potential Energy
Epot(MMFF94)=24.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.971 g/mol  logS: -3.99164  SlogP: 3.0882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208548  Sterimol/B1: 2.37336  Sterimol/B2: 2.37674  Sterimol/B3: 2.55462
  Sterimol/B4: 5.17191  Sterimol/L: 12.3555 
 
 Surface and Volume Properties
  Accessible surface: 370.861  Positive charged surface: 85.5854  Negative charged surface: 285.276  Volume: 171.875
  Hydrophobic surface: 246.309  Hydrophilic surface: 124.552
 
 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.