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


ENAMINE-ZINC03180805

 MMsINC code: MMs01297562
Type: Ionized
Formula: C21H27ClN3O5S2+
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCC([NH+]1CCOCC1)c1sccc1
InChI:   InChI=1/C21H26ClN3O5S2/c22-17-4-3-16(14-20(17)32(27,28)25-7-11-30-12-8-25)21(26)23-15-18(19-2-1-13-31-19)24-5-9-29-10-6-24/h1-4,13-14,18H,5-12,15H2,(H,23,26)/p+1/t18-/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)=89.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.048 g/mol  logS: -4.20989  SlogP: 0.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082147  Sterimol/B1: 3.57078  Sterimol/B2: 4.05458  Sterimol/B3: 4.66179
  Sterimol/B4: 6.84117  Sterimol/L: 19.6502 
 
 Surface and Volume Properties
  Accessible surface: 728.163  Positive charged surface: 455.956  Negative charged surface: 272.207  Volume: 436.375
  Hydrophobic surface: 591.597  Hydrophilic surface: 136.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01297561
ENAMINE-ZINC03180805