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


ENAMINE-ZINC03472174

 MMsINC code: MMs01461724
Type: Neutral
Formula: C10H8ClN5S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC#N)n1N
InChI:   InChI=1/C10H8ClN5S/c11-8-3-1-2-7(6-8)9-14-15-10(16(9)13)17-5-4-12/h1-3,6H,5,13H2

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)=43.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.728 g/mol  logS: -5.38377  SlogP: 1.92798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122595  Sterimol/B1: 2.39082  Sterimol/B2: 2.54932  Sterimol/B3: 2.65059
  Sterimol/B4: 5.96193  Sterimol/L: 16.0169 
 
 Surface and Volume Properties
  Accessible surface: 463.781  Positive charged surface: 211.719  Negative charged surface: 252.063  Volume: 225.25
  Hydrophobic surface: 248.419  Hydrophilic surface: 215.362
 
 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.