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


CHEMDIV-ZINC06894299

 MMsINC code: MMs01055888
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-/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)=22.0284 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: 0.0532053  Sterimol/B1: 2.54074  Sterimol/B2: 3.31436  Sterimol/B3: 5.7181
  Sterimol/B4: 6.99629  Sterimol/L: 19.2795 
 
 Surface and Volume Properties
  Accessible surface: 659.643  Positive charged surface: 519.016  Negative charged surface: 140.627  Volume: 363.375
  Hydrophobic surface: 512.28  Hydrophilic surface: 147.363
 
 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


MMs01055889
CHEMDIV-ZINC06894299