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


CHEMDIV-ZINC01869638

 MMsINC code: MMs00869026
Type: Neutral
Formula: C27H27F3N4O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc
2)c1)C(C)(C)C
InChI:   InChI=1/C27H27F3N4O4S/c1-5-37-25(36)22-15-9-8-14(26(2,3)4)11-19(15)39-24(22)32-23(35)17-13-21-31-16(18-7-6-10-38-18)12-20(27(28,29)30)34(21)33-17/h6-7,10,12-14H,5,8-9,11H2,1-4H3,(H,32,35)/t14-/m1/s1

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)=130.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.597 g/mol  logS: -9.75105  SlogP: 7.07504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206935  Sterimol/B1: 2.17616  Sterimol/B2: 2.50877  Sterimol/B3: 4.82104
  Sterimol/B4: 10.456  Sterimol/L: 23.9794 
 
 Surface and Volume Properties
  Accessible surface: 848.693  Positive charged surface: 443.76  Negative charged surface: 404.932  Volume: 487.25
  Hydrophobic surface: 570.337  Hydrophilic surface: 278.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.