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


NCID-ZINC05848084

 MMsINC code: MMs02507168
Type: Neutral
Formula: C16H25ClN6OS2
SMILES:   Clc1sc(nc1C(=O)NCCCNCCCCN)-c1nc(sc1)CCN
InChI:   InChI=1/C16H25ClN6OS2/c17-14-13(15(24)21-9-3-8-20-7-2-1-5-18)23-16(26-14)11-10-25-12(22-11)4-6-19/h10,20H,1-9,18-19H2,(H,21,24)

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)=28.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.002 g/mol  logS: -2.74502  SlogP: 1.86957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113122  Sterimol/B1: 2.35267  Sterimol/B2: 3.31305  Sterimol/B3: 3.4187
  Sterimol/B4: 8.54536  Sterimol/L: 24.6127 
 
 Surface and Volume Properties
  Accessible surface: 746.563  Positive charged surface: 502.885  Negative charged surface: 243.677  Volume: 380.875
  Hydrophobic surface: 527.94  Hydrophilic surface: 218.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02507169
NCID-ZINC05848084