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


ENAMINE-ZINC03329805

 MMsINC code: MMs01375924
Type: Neutral
Formula: C21H16ClN3OS
SMILES:   Clc1ccc(Oc2nc(nc3sc4CCCCc4c23)-c2cccnc2)cc1
InChI:   InChI=1/C21H16ClN3OS/c22-14-7-9-15(10-8-14)26-20-18-16-5-1-2-6-17(16)27-21(18)25-19(24-20)13-4-3-11-23-12-13/h3-4,7-12H,1-2,5-6H2

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)=76.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.898 g/mol  logS: -7.89726  SlogP: 6.07774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531755  Sterimol/B1: 3.52687  Sterimol/B2: 3.61468  Sterimol/B3: 4.06391
  Sterimol/B4: 8.81364  Sterimol/L: 15.7393 
 
 Surface and Volume Properties
  Accessible surface: 616.894  Positive charged surface: 358.676  Negative charged surface: 246.872  Volume: 355.625
  Hydrophobic surface: 571.2  Hydrophilic surface: 45.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.