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


IFLAB-ZINC04554309

 MMsINC code: MMs02059091
Type: Neutral
Formula: C19H26FN3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC1CC1)c1cc(C)c(F)cc1
InChI:   InChI=1/C19H26FN3O4S/c1-13-12-16(7-8-17(13)20)28(26,27)23-11-3-2-4-15(23)9-10-21-18(24)19(25)22-14-5-6-14/h7-8,12,14-15H,2-6,9-11H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1

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)=86.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -3.60733  SlogP: 1.46222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482946  Sterimol/B1: 2.81329  Sterimol/B2: 2.96363  Sterimol/B3: 4.32764
  Sterimol/B4: 10.1566  Sterimol/L: 17.011 
 
 Surface and Volume Properties
  Accessible surface: 660.309  Positive charged surface: 404.88  Negative charged surface: 255.429  Volume: 370.25
  Hydrophobic surface: 476.708  Hydrophilic surface: 183.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.