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


OTAVA-ZINC02887693

 MMsINC code: MMs02580678
Type: Neutral
Formula: C19H18FN3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1)C)Cc1ccccc1F
InChI:   InChI=1/C19H18FN3OS/c1-13-6-8-15(9-7-13)21-12-18(24)23-19-22-11-16(25-19)10-14-4-2-3-5-17(14)20/h2-9,11,21H,10,12H2,1H3,(H,22,23,24)

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)=78.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -5.37389  SlogP: 4.23199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410127  Sterimol/B1: 3.43464  Sterimol/B2: 3.85694  Sterimol/B3: 4.20765
  Sterimol/B4: 4.39649  Sterimol/L: 20.1855 
 
 Surface and Volume Properties
  Accessible surface: 635.219  Positive charged surface: 373.265  Negative charged surface: 261.954  Volume: 330
  Hydrophobic surface: 545.619  Hydrophilic surface: 89.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.