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


APOLLO-ZINC00127134

 MMsINC code: MMs00043182
Type: Neutral
Formula: C8H6ClF3N2S
SMILES:   Clc1ccc(cc1NC(=S)N)C(F)(F)F
InChI:   InChI=1/C8H6ClF3N2S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(13)15/h1-3H,(H3,13,14,15)

Download   format file 
Drug Similarity  |  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)=60.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.663 g/mol  logS: -4.36009  SlogP: 3.3258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527953  Sterimol/B1: 3.03244  Sterimol/B2: 3.59023  Sterimol/B3: 4.43235
  Sterimol/B4: 4.86285  Sterimol/L: 11.2015 
 
 Surface and Volume Properties
  Accessible surface: 391.647  Positive charged surface: 128.454  Negative charged surface: 263.194  Volume: 186.125
  Hydrophobic surface: 155.697  Hydrophilic surface: 235.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.