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ENAMINE-ZINC03520920

 MMsINC code: MMs01488823
Type: Neutral
Formula: C22H24ClNO7S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(OCC(=O)c1ccc(OC)cc1OC)=O
InChI:   InChI=1/C22H24ClNO7S/c1-29-16-7-8-17(20(13-16)30-2)19(25)14-31-22(26)15-6-9-18(23)21(12-15)32(27,28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.953 g/mol  logS: -5.36862  SlogP: 3.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249619  Sterimol/B1: 2.06114  Sterimol/B2: 3.80608  Sterimol/B3: 4.32647
  Sterimol/B4: 8.3853  Sterimol/L: 22.26 
 
 Surface and Volume Properties
  Accessible surface: 741.949  Positive charged surface: 486.756  Negative charged surface: 255.192  Volume: 416.25
  Hydrophobic surface: 608.002  Hydrophilic surface: 133.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.