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ENAMINE-ZINC03318666

 MMsINC code: MMs01368738
Type: Neutral
Formula: C18H18Cl2N2O5S2
SMILES:   Clc1cccc(Cl)c1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1
InChI:   InChI=1/C18H18Cl2N2O5S2/c19-13-3-1-4-14(20)17(13)21-15(23)11-27-18(24)12-6-8-22(9-7-12)29(25,26)16-5-2-10-28-16/h1-5,10,12H,6-9,11H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=83.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.389 g/mol  logS: -5.44549  SlogP: 3.6375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444108  Sterimol/B1: 2.97167  Sterimol/B2: 4.11182  Sterimol/B3: 5.09695
  Sterimol/B4: 6.39355  Sterimol/L: 20.9076 
 
 Surface and Volume Properties
  Accessible surface: 705.473  Positive charged surface: 327.561  Negative charged surface: 377.912  Volume: 386.375
  Hydrophobic surface: 577.347  Hydrophilic surface: 128.126
 
 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.