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ENAMINE-ZINC03603051

 MMsINC code: MMs01521652
Type: Neutral
Formula: C21H22Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)\C=C\c1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1
InChI:   InChI=1/C21H22Cl2N2O5S/c1-29-19-6-2-15(12-20(19)31(27,28)25-8-10-30-11-9-25)3-7-21(26)24-14-16-4-5-17(22)13-18(16)23/h2-7,12-13H,8-11,14H2,1H3,(H,24,26)/b7-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.388 g/mol  logS: -5.52873  SlogP: 3.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382114  Sterimol/B1: 2.06804  Sterimol/B2: 3.89606  Sterimol/B3: 4.55639
  Sterimol/B4: 8.12566  Sterimol/L: 22.0344 
 
 Surface and Volume Properties
  Accessible surface: 744.118  Positive charged surface: 406.859  Negative charged surface: 337.259  Volume: 413.375
  Hydrophobic surface: 626.645  Hydrophilic surface: 117.473
 
 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.