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ENAMINE-ZINC03320154

 MMsINC code: MMs01369758
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(OCC(=O)NCCCC)=O
InChI:   InChI=1/C21H23ClN2O5S/c1-2-3-11-23-20(25)14-29-21(26)16-8-9-17(22)19(13-16)30(27,28)24-12-10-15-6-4-5-7-18(15)24/h4-9,13H,2-3,10-12,14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -5.63896  SlogP: 3.16447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350032  Sterimol/B1: 3.45181  Sterimol/B2: 4.69614  Sterimol/B3: 5.11594
  Sterimol/B4: 6.28547  Sterimol/L: 22.2383 
 
 Surface and Volume Properties
  Accessible surface: 727.558  Positive charged surface: 432.349  Negative charged surface: 295.21  Volume: 396.625
  Hydrophobic surface: 562.027  Hydrophilic surface: 165.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.