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CHEMBRIDGE-ZINC02885606

 MMsINC code: MMs00735697
Type: Neutral
Formula: C12H17BrOS
SMILES:   Brc1ccc(OCCCSC(C)C)cc1
InChI:   InChI=1/C12H17BrOS/c1-10(2)15-9-3-8-14-12-6-4-11(13)5-7-12/h4-7,10H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.237 g/mol  logS: -4.37372  SlogP: 4.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259909  Sterimol/B1: 2.43711  Sterimol/B2: 2.78637  Sterimol/B3: 3.56487
  Sterimol/B4: 5.00065  Sterimol/L: 17.6854 
 
 Surface and Volume Properties
  Accessible surface: 513.195  Positive charged surface: 278.135  Negative charged surface: 235.059  Volume: 252.375
  Hydrophobic surface: 435.116  Hydrophilic surface: 78.079
 
 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.