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


CHEMDIV-ZINC06752309

 MMsINC code: MMs01015467
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1F)c1nc2c(n1CC(=O)NCCC=1CCCCC=1)cncc2
InChI:   InChI=1/C23H25FN4OS/c24-19-9-5-4-8-18(19)16-30-23-27-20-11-12-25-14-21(20)28(23)15-22(29)26-13-10-17-6-2-1-3-7-17/h4-6,8-9,11-12,14H,1-3,7,10,13,15-16H2,(H,26,29)

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)=45.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.26639  SlogP: 5.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618955  Sterimol/B1: 2.49325  Sterimol/B2: 2.92069  Sterimol/B3: 4.61776
  Sterimol/B4: 12.4806  Sterimol/L: 17.761 
 
 Surface and Volume Properties
  Accessible surface: 744.801  Positive charged surface: 501.868  Negative charged surface: 242.933  Volume: 406.125
  Hydrophobic surface: 627.713  Hydrophilic surface: 117.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.