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


ENAMINE-ZINC03495707

 MMsINC code: MMs01473781
Type: Neutral
Formula: C16H12ClN5OS2
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1n2-c3c(Sc2nn1)cccc3)C
InChI:   InChI=1/C16H12ClN5OS2/c1-9(14(23)19-13-7-6-10(17)8-18-13)24-15-20-21-16-22(15)11-4-2-3-5-12(11)25-16/h2-9H,1H3,(H,18,19,23)/t9-/m0/s1

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)=86.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.891 g/mol  logS: -6.64123  SlogP: 3.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183925  Sterimol/B1: 2.3885  Sterimol/B2: 2.94922  Sterimol/B3: 3.91953
  Sterimol/B4: 7.01382  Sterimol/L: 18.9727 
 
 Surface and Volume Properties
  Accessible surface: 606.26  Positive charged surface: 276.408  Negative charged surface: 329.852  Volume: 324
  Hydrophobic surface: 450.506  Hydrophilic surface: 155.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.