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PUBCHEM-ZINC05785589

 MMsINC code: MMs03385353
Type: Neutral
Formula: C11H15BrO3S
SMILES:   Brc1ccc(S(OC(CCC)C)(=O)=O)cc1
InChI:   InChI=1/C11H15BrO3S/c1-3-4-9(2)15-16(13,14)11-7-5-10(12)6-8-11/h5-9H,3-4H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.208 g/mol  logS: -4.24193  SlogP: 3.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227255  Sterimol/B1: 2.15609  Sterimol/B2: 3.82613  Sterimol/B3: 4.23612
  Sterimol/B4: 7.84961  Sterimol/L: 12.282 
 
 Surface and Volume Properties
  Accessible surface: 465.996  Positive charged surface: 216.007  Negative charged surface: 249.989  Volume: 244.125
  Hydrophobic surface: 355.088  Hydrophilic surface: 110.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.