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ENAMINE-ZINC03617288

 MMsINC code: MMs01525311
Type: Neutral
Formula: C21H20Cl2N2O5S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)\C(=C\c1cc(OCC)c(OCC(=O)N(C)C)cc1)\C#
N
InChI:   InChI=1/C21H20Cl2N2O5S/c1-4-29-19-10-14(5-8-18(19)30-13-21(26)25(2)3)9-16(12-24)31(27,28)20-11-15(22)6-7-17(20)23/h5-11H,4,13H2,1-3H3/b16-9+

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Potential Energy
Epot(MMFF94)=105.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.372 g/mol  logS: -6.20534  SlogP: 4.19748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534676  Sterimol/B1: 2.36314  Sterimol/B2: 3.85974  Sterimol/B3: 4.65634
  Sterimol/B4: 10.3948  Sterimol/L: 20.0829 
 
 Surface and Volume Properties
  Accessible surface: 742.07  Positive charged surface: 403.843  Negative charged surface: 338.227  Volume: 411.75
  Hydrophobic surface: 565.569  Hydrophilic surface: 176.501
 
 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.