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ENAMINE-ZINC03318099

 MMsINC code: MMs01368342
Type: Neutral
Formula: C20H23ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C20H23ClN2O6S/c21-17-8-7-15(12-18(17)30(26,27)23-9-3-1-2-4-10-23)20(25)29-14-19(24)22-13-16-6-5-11-28-16/h5-8,11-12H,1-4,9-10,13-14H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.931 g/mol  logS: -5.06242  SlogP: 3.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238087  Sterimol/B1: 3.47663  Sterimol/B2: 3.51248  Sterimol/B3: 3.62072
  Sterimol/B4: 6.33182  Sterimol/L: 22.5589 
 
 Surface and Volume Properties
  Accessible surface: 705.372  Positive charged surface: 401.92  Negative charged surface: 303.452  Volume: 391.5
  Hydrophobic surface: 550.952  Hydrophilic surface: 154.42
 
 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.