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


ENAMINE-ZINC03405480

 MMsINC code: MMs01422462
Type: Neutral
Formula: C16H15ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nc2c(n1CC)cccc2
InChI:   InChI=1/C16H15ClN4OS/c1-2-21-13-6-4-3-5-12(13)19-16(21)23-10-15(22)20-14-8-7-11(17)9-18-14/h3-9H,2,10H2,1H3,(H,18,20,22)

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)=50.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.842 g/mol  logS: -5.43278  SlogP: 4.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126745  Sterimol/B1: 2.06957  Sterimol/B2: 2.55014  Sterimol/B3: 3.42117
  Sterimol/B4: 7.93098  Sterimol/L: 19.5125 
 
 Surface and Volume Properties
  Accessible surface: 592.446  Positive charged surface: 338.307  Negative charged surface: 254.139  Volume: 308.5
  Hydrophobic surface: 461.568  Hydrophilic surface: 130.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.