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MAYBRIDGE-ZINC01026592

 MMsINC code: MMs02148566
Type: Neutral
Formula: C13H8BrClO4S
SMILES:   Brc1csc(C(OC)=O)c1OC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C13H8BrClO4S/c1-18-13(17)11-10(9(14)6-20-11)19-12(16)7-2-4-8(15)5-3-7/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.626 g/mol  logS: -5.51202  SlogP: 4.1698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105375  Sterimol/B1: 1.969  Sterimol/B2: 3.73431  Sterimol/B3: 3.83263
  Sterimol/B4: 9.29784  Sterimol/L: 14.4021 
 
 Surface and Volume Properties
  Accessible surface: 530.17  Positive charged surface: 208.484  Negative charged surface: 321.687  Volume: 273.5
  Hydrophobic surface: 479.144  Hydrophilic surface: 51.026
 
 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.