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ENAMINE-ZINC03481736

 MMsINC code: MMs01466443
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(OCC(=O)NCc1ccc(OC)cc1)=O
InChI:   InChI=1/C22H25ClN2O6S/c1-30-17-7-5-16(6-8-17)14-24-21(26)15-31-22(27)19-13-18(9-10-20(19)23)32(28,29)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -5.15946  SlogP: 3.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281756  Sterimol/B1: 3.82518  Sterimol/B2: 4.04503  Sterimol/B3: 5.21993
  Sterimol/B4: 7.48806  Sterimol/L: 22.8243 
 
 Surface and Volume Properties
  Accessible surface: 776.36  Positive charged surface: 486.424  Negative charged surface: 289.936  Volume: 423.5
  Hydrophobic surface: 628.371  Hydrophilic surface: 147.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.