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ENAMINE-ZINC03431042

 MMsINC code: MMs01437595
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(OCC(=O)Nc1ccccc1OC)=O
InChI:   InChI=1/C22H25ClN2O6S/c1-30-19-9-5-4-8-18(19)24-21(26)15-31-22(27)16-10-11-17(23)20(14-16)32(28,29)25-12-6-2-3-7-13-25/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -5.41719  SlogP: 3.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276106  Sterimol/B1: 2.46807  Sterimol/B2: 3.58098  Sterimol/B3: 4.37146
  Sterimol/B4: 7.16451  Sterimol/L: 22.0144 
 
 Surface and Volume Properties
  Accessible surface: 730.536  Positive charged surface: 460.441  Negative charged surface: 270.095  Volume: 418.375
  Hydrophobic surface: 600.516  Hydrophilic surface: 130.02
 
 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.