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


CHEMDIV-ZINC06894321

 MMsINC code: MMs01055915
Type: Ionized
Formula: C20H39N4O4S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC[NH+]1CCCCC1CC)N1CCOCC1
InChI:   InChI=1/C20H38N4O4S/c1-2-19-8-3-4-10-22(19)11-6-9-21-20(25)18-7-5-12-24(17-18)29(26,27)23-13-15-28-16-14-23/h18-19H,2-17H2,1H3,(H,21,25)/p+1/t18-,19+/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)=-2.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.622 g/mol  logS: -1.37876  SlogP: -0.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667911  Sterimol/B1: 2.95018  Sterimol/B2: 3.03674  Sterimol/B3: 6.09006
  Sterimol/B4: 8.18822  Sterimol/L: 18.9786 
 
 Surface and Volume Properties
  Accessible surface: 740.858  Positive charged surface: 589.359  Negative charged surface: 151.499  Volume: 425.375
  Hydrophobic surface: 593.784  Hydrophilic surface: 147.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01055914
CHEMDIV-ZINC06894321