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ASINEX-ZINC03204787

 MMsINC code: MMs00288096
Type: Neutral
Formula: C15H15ClO3S
SMILES:   Clc1ccc(OS(=O)(=O)c2c(cc(cc2C)C)C)cc1
InChI:   InChI=1/C15H15ClO3S/c1-10-8-11(2)15(12(3)9-10)20(17,18)19-14-6-4-13(16)5-7-14/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.801 g/mol  logS: -5.01136  SlogP: 4.03296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166831  Sterimol/B1: 3.08977  Sterimol/B2: 3.76055  Sterimol/B3: 5.05938
  Sterimol/B4: 5.96644  Sterimol/L: 14.5585 
 
 Surface and Volume Properties
  Accessible surface: 503.564  Positive charged surface: 232.787  Negative charged surface: 270.777  Volume: 274
  Hydrophobic surface: 452.569  Hydrophilic surface: 50.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.