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


ENAMINE-ZINC03504623

 MMsINC code: MMs01478929
Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1ccc(cc1)CCNC(=O)COC(=O)CC1Sc2c(NC1=O)cccc2
InChI:   InChI=1/C20H19ClN2O4S/c21-14-7-5-13(6-8-14)9-10-22-18(24)12-27-19(25)11-17-20(26)23-15-3-1-2-4-16(15)28-17/h1-8,17H,9-12H2,(H,22,24)(H,23,26)/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=74.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -5.78353  SlogP: 3.04497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367545  Sterimol/B1: 2.71933  Sterimol/B2: 3.2687  Sterimol/B3: 4.4049
  Sterimol/B4: 7.52125  Sterimol/L: 21.0663 
 
 Surface and Volume Properties
  Accessible surface: 700.056  Positive charged surface: 366.092  Negative charged surface: 333.965  Volume: 368.375
  Hydrophobic surface: 520.204  Hydrophilic surface: 179.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.