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PUBCHEM-ZINC00334175

 MMsINC code: MMs02657281
Type: Neutral
Formula: C7H6Br2OS
SMILES:   Brc1cc(sc1Br)C(=O)CC
InChI:   InChI=1/C7H6Br2OS/c1-2-5(10)6-3-4(8)7(9)11-6/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.998 g/mol  logS: -4.19763  SlogP: 3.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026074  Sterimol/B1: 2.37563  Sterimol/B2: 2.37711  Sterimol/B3: 3.51705
  Sterimol/B4: 4.2785  Sterimol/L: 12.1219 
 
 Surface and Volume Properties
  Accessible surface: 389.875  Positive charged surface: 120.888  Negative charged surface: 268.987  Volume: 189.375
  Hydrophobic surface: 335.495  Hydrophilic surface: 54.38
 
 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.