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ENAMINE-ZINC03521526

 MMsINC code: MMs01489324
Type: Neutral
Formula: C22H24ClNO7S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(OCC(=O)c1ccc(OC)cc1OC)=O
InChI:   InChI=1/C22H24ClNO7S/c1-29-15-6-8-17(21(12-15)30-2)20(25)14-31-22(26)18-13-16(7-9-19(18)23)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)=103.475 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: 0.0324048  Sterimol/B1: 2.91036  Sterimol/B2: 4.82951  Sterimol/B3: 6.11394
  Sterimol/B4: 7.06119  Sterimol/L: 20.8403 
 
 Surface and Volume Properties
  Accessible surface: 751.589  Positive charged surface: 489.911  Negative charged surface: 261.678  Volume: 415.25
  Hydrophobic surface: 623.991  Hydrophilic surface: 127.598
 
 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.