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


NCID-ZINC06004780

MMsINC code: MMs02515545

Type: Neutral
Formula: C29H26F3N3O5S
SMILES:   S(=O)(=O)(n1c2c(cc(N(C(=O)CNC(=O)C(F)(F)F)CC=C)cc2OCc2ccccc2
)c(c1)C)c1ccccc1
InChI:   InChI=1/C29H26F3N3O5S/c1-3-14-34(26(36)17-33-28(37)29(30,31)32)22-15-24-20(2)18-35(41(38,39)23-12-8-5-9-13-23)27(24)25(16-22)40-19-21-10-6-4-7-11-21/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,33,37)

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)=200.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.603 g/mol  logS: -7.44238  SlogP: 5.64952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2442  Sterimol/B1: 2.13373  Sterimol/B2: 5.25678  Sterimol/B3: 5.95876
  Sterimol/B4: 11.9669  Sterimol/L: 16.476 
 
 Surface and Volume Properties
  Accessible surface: 819.876  Positive charged surface: 384.081  Negative charged surface: 430.426  Volume: 505.875
  Hydrophobic surface: 522.169  Hydrophilic surface: 297.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.