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


COMGENEX-ZINC04346274

 MMsINC code: MMs01131591
Type: Neutral
Formula: C18H14Cl2FN3S
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1CC=C)-c1ccccc1F
InChI:   InChI=1/C18H14Cl2FN3S/c1-2-9-24-17(14-5-3-4-6-16(14)21)22-23-18(24)25-11-12-7-8-13(19)10-15(12)20/h2-8,10H,1,9,11H2

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)=58.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.301 g/mol  logS: -8.21388  SlogP: 6.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749319  Sterimol/B1: 2.20528  Sterimol/B2: 3.49248  Sterimol/B3: 4.63059
  Sterimol/B4: 7.30761  Sterimol/L: 19.3609 
 
 Surface and Volume Properties
  Accessible surface: 622.525  Positive charged surface: 258.672  Negative charged surface: 363.853  Volume: 341.25
  Hydrophobic surface: 505.783  Hydrophilic surface: 116.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.