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MAYBRIDGE-ZINC01026594

 MMsINC code: MMs02148567
Type: Neutral
Formula: C17H17BrO4S
SMILES:   Brc1csc(C(OC)=O)c1OC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H17BrO4S/c1-17(2,3)11-7-5-10(6-8-11)15(19)22-13-12(18)9-23-14(13)16(20)21-4/h5-9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.289 g/mol  logS: -6.79731  SlogP: 4.8139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774127  Sterimol/B1: 3.29227  Sterimol/B2: 3.88171  Sterimol/B3: 4.25944
  Sterimol/B4: 7.77182  Sterimol/L: 15.7796 
 
 Surface and Volume Properties
  Accessible surface: 599.594  Positive charged surface: 309.407  Negative charged surface: 290.187  Volume: 327.875
  Hydrophobic surface: 496.038  Hydrophilic surface: 103.556
 
 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.