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


IFLAB-ZINC05146673

 MMsINC code: MMs02072594
Type: Neutral
Formula: C23H20FN3OS
SMILES:   S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)N1c2c(cc(F)cc2)CCC1C
InChI:   InChI=1/C23H20FN3OS/c1-15-7-8-17-11-18(24)9-10-21(17)27(15)22(28)12-19-14-29-23-25-20(13-26(19)23)16-5-3-2-4-6-16/h2-6,9-11,13-15H,7-8,12H2,1H3/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)=192.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.497 g/mol  logS: -6.57287  SlogP: 5.35127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13171  Sterimol/B1: 2.37169  Sterimol/B2: 3.6218  Sterimol/B3: 6.10252
  Sterimol/B4: 8.16729  Sterimol/L: 16.5537 
 
 Surface and Volume Properties
  Accessible surface: 642.508  Positive charged surface: 332.453  Negative charged surface: 310.055  Volume: 371.625
  Hydrophobic surface: 572.027  Hydrophilic surface: 70.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.