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


CHEMDIV-ZINC06941804

 MMsINC code: MMs01066362
Type: Ionized
Formula: C19H37N4O4S+
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)N1CC(CCC1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C19H36N4O4S/c1-16-12-17(2)14-23(13-16)28(25,26)22-6-3-4-18(15-22)19(24)20-5-7-21-8-10-27-11-9-21/h16-18H,3-15H2,1-2H3,(H,20,24)/p+1/t16-,17-,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)=13.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.595 g/mol  logS: -1.05155  SlogP: -1.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753062  Sterimol/B1: 2.84932  Sterimol/B2: 3.53686  Sterimol/B3: 5.56579
  Sterimol/B4: 7.2514  Sterimol/L: 17.9468 
 
 Surface and Volume Properties
  Accessible surface: 682.592  Positive charged surface: 551.451  Negative charged surface: 131.142  Volume: 408
  Hydrophobic surface: 523.195  Hydrophilic surface: 159.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01066361
CHEMDIV-ZINC06941804