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


ENAMINE-ZINC03305105

 MMsINC code: MMs01360651
Type: Neutral
Formula: C14H12ClF3N4OS
SMILES:   Clc1cc(cnc1NNC(=S)Nc1ccccc1OC)C(F)(F)F
InChI:   InChI=1/C14H12ClF3N4OS/c1-23-11-5-3-2-4-10(11)20-13(24)22-21-12-9(15)6-8(7-19-12)14(16,17)18/h2-7H,1H3,(H,19,21)(H2,20,22,24)

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)=121.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.79 g/mol  logS: -4.87875  SlogP: 4.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279744  Sterimol/B1: 2.39195  Sterimol/B2: 2.98851  Sterimol/B3: 4.19649
  Sterimol/B4: 7.76517  Sterimol/L: 17.0287 
 
 Surface and Volume Properties
  Accessible surface: 585.498  Positive charged surface: 272.402  Negative charged surface: 313.096  Volume: 297.5
  Hydrophobic surface: 359.14  Hydrophilic surface: 226.358
 
 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.