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


ENAMINE-ZINC03207252

 MMsINC code: MMs01306431
Type: Neutral
Formula: C23H18ClF3N4O3S
SMILES:   Clc1cc(cnc1N\1Cc2c(cccc2)/C/1=N/C(=O)c1ccc(S(=O)(=O)N(C)C)cc
1)C(F)(F)F
InChI:   InChI=1/C23H18ClF3N4O3S/c1-30(2)35(33,34)17-9-7-14(8-10-17)22(32)29-20-18-6-4-3-5-15(18)13-31(20)21-19(24)11-16(12-28-21)23(25,26)27/h3-12H,13H2,1-2H3/b29-20-

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)=133.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.935 g/mol  logS: -6.37878  SlogP: 5.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102191  Sterimol/B1: 2.24943  Sterimol/B2: 2.92239  Sterimol/B3: 5.77729
  Sterimol/B4: 9.57483  Sterimol/L: 17.4031 
 
 Surface and Volume Properties
  Accessible surface: 680.664  Positive charged surface: 361.312  Negative charged surface: 319.351  Volume: 424.5
  Hydrophobic surface: 490.799  Hydrophilic surface: 189.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.