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


ENAMINE-ZINC04368828

 MMsINC code: MMs01538969
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCc2ccc(cc2)C)n1N
InChI:   InChI=1/C16H15ClN4S/c1-11-6-8-12(9-7-11)10-22-16-20-19-15(21(16)18)13-4-2-3-5-14(13)17/h2-9H,10,18H2,1H3

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)=70.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.843 g/mol  logS: -7.24822  SlogP: 4.17942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299574  Sterimol/B1: 2.94349  Sterimol/B2: 3.3441  Sterimol/B3: 3.72831
  Sterimol/B4: 5.29242  Sterimol/L: 19.2313 
 
 Surface and Volume Properties
  Accessible surface: 576.113  Positive charged surface: 292.276  Negative charged surface: 283.837  Volume: 303.25
  Hydrophobic surface: 452.369  Hydrophilic surface: 123.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.