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


CHEMBRIDGE-ZINC01118444

 MMsINC code: MMs00663912
Type: Neutral
Formula: C16H18ClN5OS
SMILES:   Clc1cc(NC(=S)N2CCN(CC2)c2ncccn2)c(OC)cc1
InChI:   InChI=1/C16H18ClN5OS/c1-23-14-4-3-12(17)11-13(14)20-16(24)22-9-7-21(8-10-22)15-18-5-2-6-19-15/h2-6,11H,7-10H2,1H3,(H,20,24)

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)=145.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.873 g/mol  logS: -4.93564  SlogP: 2.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048892  Sterimol/B1: 2.4853  Sterimol/B2: 3.64094  Sterimol/B3: 3.90544
  Sterimol/B4: 8.48636  Sterimol/L: 17.391 
 
 Surface and Volume Properties
  Accessible surface: 598.971  Positive charged surface: 414.017  Negative charged surface: 184.954  Volume: 324.125
  Hydrophobic surface: 503.79  Hydrophilic surface: 95.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.