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CHEMBRIDGE-ZINC03876732

 MMsINC code: MMs00755365
Type: Neutral
Formula: C10H13BrOS
SMILES:   Brc1ccccc1OCCCCS
InChI:   InChI=1/C10H13BrOS/c11-9-5-1-2-6-10(9)12-7-3-4-8-13/h1-2,5-6,13H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.183 g/mol  logS: -3.91765  SlogP: 3.5379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203039  Sterimol/B1: 2.37412  Sterimol/B2: 2.37635  Sterimol/B3: 2.54748
  Sterimol/B4: 6.75382  Sterimol/L: 15.0056 
 
 Surface and Volume Properties
  Accessible surface: 456.9  Positive charged surface: 237.095  Negative charged surface: 219.806  Volume: 218.375
  Hydrophobic surface: 400.529  Hydrophilic surface: 56.371
 
 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.