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


CHEMDIV-ZINC03655027

 MMsINC code: MMs00914648
Type: Neutral
Formula: C25H18ClF3N4O5S
SMILES:   Clc1cc(NC(=O)CCS(=O)(=O)c2nc(cc(n2)C(F)(F)F)-c2cc3OCOc3cc2)c
cc1-n1cccc1
InChI:   InChI=1/C25H18ClF3N4O5S/c26-17-12-16(4-5-19(17)33-8-1-2-9-33)30-23(34)7-10-39(35,36)24-31-18(13-22(32-24)25(27,28)29)15-3-6-20-21(11-15)38-14-37-20/h1-6,8-9,11-13H,7,10,14H2,(H,30,34)

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)=167.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.955 g/mol  logS: -7.36365  SlogP: 5.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782867  Sterimol/B1: 3.43459  Sterimol/B2: 5.71582  Sterimol/B3: 6.13793
  Sterimol/B4: 7.73653  Sterimol/L: 22.0823 
 
 Surface and Volume Properties
  Accessible surface: 838.612  Positive charged surface: 380.821  Negative charged surface: 452.32  Volume: 460.5
  Hydrophobic surface: 522.792  Hydrophilic surface: 315.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.