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


ASINEX-ZINC00845084

 MMsINC code: MMs00189612
Type: Neutral
Formula: C26H25F3N4O4S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2
)c1)C(C)(C)C
InChI:   InChI=1/C26H25F3N4O4S/c1-25(2,3)13-7-8-14-18(10-13)38-23(21(14)24(35)36-4)31-22(34)16-12-20-30-15(17-6-5-9-37-17)11-19(26(27,28)29)33(20)32-16/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,31,34)/t13-/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)=132.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.57 g/mol  logS: -9.42384  SlogP: 6.68494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154912  Sterimol/B1: 1.99009  Sterimol/B2: 3.55302  Sterimol/B3: 4.78026
  Sterimol/B4: 8.12116  Sterimol/L: 23.9777 
 
 Surface and Volume Properties
  Accessible surface: 818.083  Positive charged surface: 425.831  Negative charged surface: 392.251  Volume: 471.625
  Hydrophobic surface: 560.051  Hydrophilic surface: 258.032
 
 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.