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


CHEMDIV-ZINC03645177

 MMsINC code: MMs00913394
Type: Neutral
Formula: C21H18ClF3N4O2S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)CSc2nc(cc(n2)C(F)(F)F)-c2occc2)ccc1
InChI:   InChI=1/C21H18ClF3N4O2S/c22-14-3-1-4-15(11-14)28-6-8-29(9-7-28)19(30)13-32-20-26-16(17-5-2-10-31-17)12-18(27-20)21(23,24)25/h1-5,10-12H,6-9,13H2

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)=147.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.914 g/mol  logS: -7.75444  SlogP: 5.1612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350951  Sterimol/B1: 3.49416  Sterimol/B2: 4.12341  Sterimol/B3: 4.30169
  Sterimol/B4: 6.75483  Sterimol/L: 21.6992 
 
 Surface and Volume Properties
  Accessible surface: 723.425  Positive charged surface: 336.155  Negative charged surface: 387.27  Volume: 398.625
  Hydrophobic surface: 510.673  Hydrophilic surface: 212.752
 
 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.