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


ENAMINE-ZINC03358403

 MMsINC code: MMs01394331
Type: Neutral
Formula: C26H29F2N3O5S
SMILES:   S(CC(=O)NC(C(C)C)C)C1=N\C(=C\c2cc(OCC)c(O)cc2)\C(=O)N1c1ccc(
OC(F)F)cc1
InChI:   InChI=1/C26H29F2N3O5S/c1-5-35-22-13-17(6-11-21(22)32)12-20-24(34)31(18-7-9-19(10-8-18)36-25(27)28)26(30-20)37-14-23(33)29-16(4)15(2)3/h6-13,15-16,25,32H,5,14H2,1-4H3,(H,29,33)/b20-12+/t16-/m0/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)=144.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.596 g/mol  logS: -6.87943  SlogP: 5.4498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537921  Sterimol/B1: 2.34764  Sterimol/B2: 3.11674  Sterimol/B3: 5.16593
  Sterimol/B4: 14.9042  Sterimol/L: 20.3735 
 
 Surface and Volume Properties
  Accessible surface: 868.789  Positive charged surface: 541.002  Negative charged surface: 327.786  Volume: 480.875
  Hydrophobic surface: 555.361  Hydrophilic surface: 313.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.