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


ENAMINE-ZINC02629572

 MMsINC code: MMs01261304
Type: Neutral
Formula: C15H14ClF3N4OS
SMILES:   Clc1cc(cnc1NNC(=S)NCc1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C15H14ClF3N4OS/c1-24-11-4-2-9(3-5-11)7-21-14(25)23-22-13-12(16)6-10(8-20-13)15(17,18)19/h2-6,8H,7H2,1H3,(H,20,22)(H2,21,23,25)

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)=82.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.817 g/mol  logS: -4.82279  SlogP: 4.3315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416856  Sterimol/B1: 2.2522  Sterimol/B2: 2.98476  Sterimol/B3: 4.55021
  Sterimol/B4: 9.00825  Sterimol/L: 17.8925 
 
 Surface and Volume Properties
  Accessible surface: 623.219  Positive charged surface: 292.643  Negative charged surface: 330.575  Volume: 315.875
  Hydrophobic surface: 383.817  Hydrophilic surface: 239.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.