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


NCID-ZINC05011330

 MMsINC code: MMs02427707
Type: Neutral
Formula: C28H38F3N3OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOCCCCCC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C28H38F3N3OS/c1-2-3-4-7-20-35-21-19-33-17-15-32(16-18-33)13-8-14-34-24-9-5-6-10-26(24)36-27-12-11-23(22-25(27)34)28(29,30)31/h5-6,9-12,22H,2-4,7-8,13-21H2,1H3

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)=144.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.692 g/mol  logS: -7.16042  SlogP: 7.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478739  Sterimol/B1: 2.35723  Sterimol/B2: 3.88161  Sterimol/B3: 5.87647
  Sterimol/B4: 8.12529  Sterimol/L: 23.5949 
 
 Surface and Volume Properties
  Accessible surface: 862.911  Positive charged surface: 587.728  Negative charged surface: 275.183  Volume: 500.625
  Hydrophobic surface: 699.109  Hydrophilic surface: 163.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02427708
NCID-ZINC05011330