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


COMGENEX-ZINC04420780

 MMsINC code: MMs01138109
Type: Neutral
Formula: C17H20ClN5OS
SMILES:   Clc1nc(SCC(=O)NCCc2ncccc2)nc(N2CCCC2)c1
InChI:   InChI=1/C17H20ClN5OS/c18-14-11-15(23-9-3-4-10-23)22-17(21-14)25-12-16(24)20-8-6-13-5-1-2-7-19-13/h1-2,5,7,11H,3-4,6,8-10,12H2,(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)=72.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.9 g/mol  logS: -4.6442  SlogP: 2.57617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174816  Sterimol/B1: 2.86323  Sterimol/B2: 3.66532  Sterimol/B3: 4.29355
  Sterimol/B4: 6.22861  Sterimol/L: 21.3952 
 
 Surface and Volume Properties
  Accessible surface: 670.621  Positive charged surface: 428.642  Negative charged surface: 241.979  Volume: 345.5
  Hydrophobic surface: 524.968  Hydrophilic surface: 145.653
 
 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.