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ENAMINE-ZINC03606593

 MMsINC code: MMs01522669
Type: Neutral
Formula: C21H22Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)C1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1
InChI:   InChI=1/C21H22Cl2N2O5S/c22-16-2-1-15(18(23)11-16)13-24-21(26)14-5-7-25(8-6-14)31(27,28)17-3-4-19-20(12-17)30-10-9-29-19/h1-4,11-12,14H,5-10,13H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.388 g/mol  logS: -5.26595  SlogP: 3.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596802  Sterimol/B1: 3.60071  Sterimol/B2: 3.79518  Sterimol/B3: 5.36753
  Sterimol/B4: 6.07616  Sterimol/L: 21.3705 
 
 Surface and Volume Properties
  Accessible surface: 713.803  Positive charged surface: 400.739  Negative charged surface: 313.064  Volume: 406.625
  Hydrophobic surface: 596.495  Hydrophilic surface: 117.308
 
 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.