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


IFLAB-ZINC04315930

 MMsINC code: MMs02039823
Type: Neutral
Formula: C20H19FN4O2S
SMILES:   S(CCNC(=O)C(=O)Nc1cc(F)c(cc1)C)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C20H19FN4O2S/c1-13-7-8-15(11-16(13)21)24-19(27)18(26)22-9-10-28-20-23-12-17(25-20)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,26)(H,23,25)(H,24,27)

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)=79.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.63187  SlogP: 3.37122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850423  Sterimol/B1: 2.7902  Sterimol/B2: 2.83984  Sterimol/B3: 3.71448
  Sterimol/B4: 7.89076  Sterimol/L: 21.3188 
 
 Surface and Volume Properties
  Accessible surface: 699.942  Positive charged surface: 398.242  Negative charged surface: 301.7  Volume: 363.625
  Hydrophobic surface: 497.275  Hydrophilic surface: 202.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.