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


CHEMBRIDGE-ZINC02287588

 MMsINC code: MMs00706194
Type: Neutral
Formula: C13H16ClN4S+
SMILES:   Clc1cc(NC(=S)NCCCn2cc[nH+]c2)ccc1
InChI:   InChI=1/C13H15ClN4S/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19)/p+1

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)=26.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.818 g/mol  logS: -3.84907  SlogP: 2.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294169  Sterimol/B1: 2.45224  Sterimol/B2: 3.30919  Sterimol/B3: 3.63115
  Sterimol/B4: 6.12236  Sterimol/L: 17.9002 
 
 Surface and Volume Properties
  Accessible surface: 557.964  Positive charged surface: 360.543  Negative charged surface: 197.421  Volume: 277.375
  Hydrophobic surface: 359.958  Hydrophilic surface: 198.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00706195
CHEMBRIDGE-ZINC02287588