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


CHEMDIV-ZINC06894298

 MMsINC code: MMs01055886
Type: Neutral
Formula: C16H32N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCN(CC)CC)N1CCOCC1
InChI:   InChI=1/C16H32N4O4S/c1-3-18(4-2)9-7-17-16(21)15-6-5-8-20(14-15)25(22,23)19-10-12-24-13-11-19/h15H,3-14H2,1-2H3,(H,17,21)/t15-/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)=21.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.522 g/mol  logS: -0.57267  SlogP: -0.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066935  Sterimol/B1: 3.31599  Sterimol/B2: 3.42305  Sterimol/B3: 4.79966
  Sterimol/B4: 7.13046  Sterimol/L: 17.718 
 
 Surface and Volume Properties
  Accessible surface: 648.532  Positive charged surface: 505.223  Negative charged surface: 143.309  Volume: 358.25
  Hydrophobic surface: 497.213  Hydrophilic surface: 151.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01055887
CHEMDIV-ZINC06894298