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


CHEMBLOCK-ZINC04575070

 MMsINC code: MMs00557721
Type: Neutral
Formula: C14H22N3S+
SMILES:   S(CC(CCCC)CC)c1[nH+]c2ncccc2[nH]1
InChI:   InChI=1/C14H21N3S/c1-3-5-7-11(4-2)10-18-14-16-12-8-6-9-15-13(12)17-14/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,15,16,17)/p+1/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=1.79521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.417 g/mol  logS: -6.17388  SlogP: 3.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586437  Sterimol/B1: 2.55629  Sterimol/B2: 3.07137  Sterimol/B3: 4.33582
  Sterimol/B4: 6.49212  Sterimol/L: 16.9723 
 
 Surface and Volume Properties
  Accessible surface: 540.884  Positive charged surface: 393.808  Negative charged surface: 147.077  Volume: 277.5
  Hydrophobic surface: 379.15  Hydrophilic surface: 161.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00557722
CHEMBLOCK-ZINC04575070