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


CHEMDIV-ZINC06894332

 MMsINC code: MMs01055934
Type: Neutral
Formula: C20H38N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN1C(CCCC1C)C)N1CCOCC1
InChI:   InChI=1/C20H38N4O4S/c1-17-6-3-7-18(2)24(17)11-5-9-21-20(25)19-8-4-10-23(16-19)29(26,27)22-12-14-28-15-13-22/h17-19H,3-16H2,1-2H3,(H,21,25)/t17-,18-,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)=27.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.614 g/mol  logS: -1.52859  SlogP: 1.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057895  Sterimol/B1: 3.02983  Sterimol/B2: 3.47907  Sterimol/B3: 4.84833
  Sterimol/B4: 7.19744  Sterimol/L: 19.7293 
 
 Surface and Volume Properties
  Accessible surface: 715.53  Positive charged surface: 553.148  Negative charged surface: 162.382  Volume: 419.125
  Hydrophobic surface: 571.127  Hydrophilic surface: 144.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01055935
CHEMDIV-ZINC06894332