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


ANALYTICONDISCOVERY-ZINC08254733

 MMsINC code: MMs00039014
Type: Neutral
Formula: C20H21FN4O3S
SMILES:   S=C1NC2C(N1c1ccc(F)cc1)C(CC(O)C2O)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H21FN4O3S/c21-12-3-5-13(6-4-12)25-17-14(8-15(26)18(27)16(17)24-20(25)29)19(28)23-10-11-2-1-7-22-9-11/h1-7,9,14-18,26-27H,8,10H2,(H,23,28)(H,24,29)/t14-,15-,16-,17-,18+/m1/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)=119.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -3.60394  SlogP: 0.9769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130722  Sterimol/B1: 2.52929  Sterimol/B2: 3.33855  Sterimol/B3: 5.90674
  Sterimol/B4: 9.58185  Sterimol/L: 14.9779 
 
 Surface and Volume Properties
  Accessible surface: 598.034  Positive charged surface: 367.181  Negative charged surface: 230.854  Volume: 362.875
  Hydrophobic surface: 402.035  Hydrophilic surface: 195.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.