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


CHEMDIV-ZINC04959269

 MMsINC code: MMs00973759
Type: Ionized
Formula: C19H32N4O4S+2
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCC[NH+]1CCOCC1)C
InChI:   InChI=1/C19H30N4O4S/c1-15(17(16-3-2-14-28-16)23-8-12-27-13-9-23)21-19(25)18(24)20-4-5-22-6-10-26-11-7-22/h2-3,14-15,17H,4-13H2,1H3,(H,20,24)(H,21,25)/p+2/t15-,17-/m0/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)=120.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.555 g/mol  logS: -2.16742  SlogP: -2.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545852  Sterimol/B1: 2.24851  Sterimol/B2: 3.1038  Sterimol/B3: 4.42433
  Sterimol/B4: 8.31646  Sterimol/L: 19.482 
 
 Surface and Volume Properties
  Accessible surface: 690.664  Positive charged surface: 538.644  Negative charged surface: 152.02  Volume: 400
  Hydrophobic surface: 536.785  Hydrophilic surface: 153.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00973758
CHEMDIV-ZINC04959269