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PUBCHEM-ZINC01079683

 MMsINC code: MMs02765799
Type: Neutral
Formula: C22H27ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccccc1OC
InChI:   InChI=1/C22H27ClN2O5S/c1-29-20-10-6-5-7-16(20)14-24-22(26)15-30-21-12-11-18(13-19(21)23)31(27,28)25-17-8-3-2-4-9-17/h5-7,10-13,17,25H,2-4,8-9,14-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.986 g/mol  logS: -5.46952  SlogP: 3.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432448  Sterimol/B1: 2.70304  Sterimol/B2: 4.0315  Sterimol/B3: 5.15512
  Sterimol/B4: 7.20204  Sterimol/L: 21.132 
 
 Surface and Volume Properties
  Accessible surface: 764.424  Positive charged surface: 475.805  Negative charged surface: 288.619  Volume: 419.125
  Hydrophobic surface: 628.401  Hydrophilic surface: 136.023
 
 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.