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KEYORGANICS-ZINC03880814

 MMsINC code: MMs02113845
Type: Neutral
Formula: C6H4Br2OS
SMILES:   Brc1cc(sc1Br)C(=O)C
InChI:   InChI=1/C6H4Br2OS/c1-3(9)5-2-4(7)6(8)10-5/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0828 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: 0.0211751  Sterimol/B1: 2.19152  Sterimol/B2: 2.51223  Sterimol/B3: 3.91579
  Sterimol/B4: 4.00619  Sterimol/L: 10.9275 
 
 Surface and Volume Properties
  Accessible surface: 365.133  Positive charged surface: 88.3224  Negative charged surface: 276.811  Volume: 171.125
  Hydrophobic surface: 322.727  Hydrophilic surface: 42.406
 
 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.