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KEYORGANICS-ZINC02556255

 MMsINC code: MMs02110640
Type: Neutral
Formula: C13H15BrO4S
SMILES:   BrCc1ccsc1C=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C13H15BrO4S/c1-3-17-12(15)10(13(16)18-4-2)7-11-9(8-14)5-6-19-11/h5-7H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.229 g/mol  logS: -4.21837  SlogP: 3.419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0788292  Sterimol/B1: 2.51898  Sterimol/B2: 3.62837  Sterimol/B3: 4.51926
  Sterimol/B4: 8.73567  Sterimol/L: 14.4789 
 
 Surface and Volume Properties
  Accessible surface: 550.604  Positive charged surface: 300.469  Negative charged surface: 250.135  Volume: 281.25
  Hydrophobic surface: 340.613  Hydrophilic surface: 209.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.