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CHEMBRIDGE-ZINC00559373

 MMsINC code: MMs00632221
Type: Neutral
Formula: C12H9BrO2S
SMILES:   Brc1cc(oc1Sc1ccc(cc1)C)C=O
InChI:   InChI=1/C12H9BrO2S/c1-8-2-4-10(5-3-8)16-12-11(13)6-9(7-14)15-12/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.172 g/mol  logS: -5.86339  SlogP: 4.31422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10722  Sterimol/B1: 3.58114  Sterimol/B2: 3.69752  Sterimol/B3: 3.98115
  Sterimol/B4: 5.81081  Sterimol/L: 13.1216 
 
 Surface and Volume Properties
  Accessible surface: 474.359  Positive charged surface: 217.686  Negative charged surface: 256.673  Volume: 234.125
  Hydrophobic surface: 406.656  Hydrophilic surface: 67.703
 
 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.