logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02664280

 MMsINC code: MMs01284245
Type: Neutral
Formula: C20H20Cl2N2O6S
SMILES:   Clc1cccc(NC(=O)COC(=O)C2N(S(=O)(=O)c3ccc(Cl)cc3)CC(O)C2)c1C
InChI:   InChI=1/C20H20Cl2N2O6S/c1-12-16(22)3-2-4-17(12)23-19(26)11-30-20(27)18-9-14(25)10-24(18)31(28,29)15-7-5-13(21)6-8-15/h2-8,14,18,25H,9-11H2,1H3,(H,23,26)/t14-,18-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=106.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.36 g/mol  logS: -5.48016  SlogP: 2.60762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694652  Sterimol/B1: 3.00004  Sterimol/B2: 3.65889  Sterimol/B3: 5.9566
  Sterimol/B4: 7.87863  Sterimol/L: 20.3482 
 
 Surface and Volume Properties
  Accessible surface: 731.622  Positive charged surface: 363.524  Negative charged surface: 368.098  Volume: 401.75
  Hydrophobic surface: 571.643  Hydrophilic surface: 159.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.