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


IFLAB-ZINC04374211

 MMsINC code: MMs02049372
Type: Neutral
Formula: C19H17FN4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)NC1CC(=O)N(C1)c1ccc(F)cc1)C
InChI:   InChI=1/C19H17FN4O2S/c1-11-2-7-15-16(8-11)27-19(22-15)23-18(26)21-13-9-17(25)24(10-13)14-5-3-12(20)4-6-14/h2-8,13H,9-10H2,1H3,(H2,21,22,23,26)/t13-/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)=53.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -5.40514  SlogP: 3.67082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219012  Sterimol/B1: 2.80329  Sterimol/B2: 3.73583  Sterimol/B3: 3.87275
  Sterimol/B4: 4.4373  Sterimol/L: 21.892 
 
 Surface and Volume Properties
  Accessible surface: 635.626  Positive charged surface: 354.163  Negative charged surface: 281.463  Volume: 337.625
  Hydrophobic surface: 508.818  Hydrophilic surface: 126.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.