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ASINEX-ZINC04866127

 MMsINC code: MMs00389727
Type: Neutral
Formula: C15H15ClO5S
SMILES:   Clc1cc(CO)c(OS(=O)(=O)c2ccc(cc2)C)c(c1)CO
InChI:   InChI=1/C15H15ClO5S/c1-10-2-4-14(5-3-10)22(19,20)21-15-11(8-17)6-13(16)7-12(15)9-18/h2-7,17-18H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.799 g/mol  logS: -4.23246  SlogP: 2.93352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136136  Sterimol/B1: 2.85467  Sterimol/B2: 4.83605  Sterimol/B3: 5.43234
  Sterimol/B4: 5.5215  Sterimol/L: 13.7787 
 
 Surface and Volume Properties
  Accessible surface: 511.117  Positive charged surface: 266.084  Negative charged surface: 245.034  Volume: 286
  Hydrophobic surface: 356.408  Hydrophilic surface: 154.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.