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PUBCHEM-ZINC05661891

 MMsINC code: MMs03339226
Type: Neutral
Formula: C19H22ClNO3S
SMILES:   Clc1ccc(SCCC(=O)NCCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C19H22ClNO3S/c1-23-17-8-3-14(13-18(17)24-2)9-11-21-19(22)10-12-25-16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.908 g/mol  logS: -5.12519  SlogP: 4.19827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583869  Sterimol/B1: 2.2501  Sterimol/B2: 4.01119  Sterimol/B3: 4.63721
  Sterimol/B4: 7.06035  Sterimol/L: 21.8063 
 
 Surface and Volume Properties
  Accessible surface: 684.222  Positive charged surface: 434.728  Negative charged surface: 249.494  Volume: 357.625
  Hydrophobic surface: 584.56  Hydrophilic surface: 99.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.