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


CHEMSTAR-ZINC04100231

 MMsINC code: MMs01102449
Type: Neutral
Formula: C18H34N4O2S2
SMILES:   S(SCCNC(=O)NC1CCCCC1)CCNC(=O)NC1CCCCC1
InChI:   InChI=1/C18H34N4O2S2/c23-17(21-15-7-3-1-4-8-15)19-11-13-25-26-14-12-20-18(24)22-16-9-5-2-6-10-16/h15-16H,1-14H2,(H2,19,21,23)(H2,20,22,24)

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)=-33.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.628 g/mol  logS: -4.65608  SlogP: 3.6316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256064  Sterimol/B1: 3.20013  Sterimol/B2: 3.25226  Sterimol/B3: 5.16995
  Sterimol/B4: 5.42583  Sterimol/L: 24.9683 
 
 Surface and Volume Properties
  Accessible surface: 747.802  Positive charged surface: 556.474  Negative charged surface: 191.328  Volume: 395.375
  Hydrophobic surface: 549.083  Hydrophilic surface: 198.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.