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


IFLAB-ZINC01906775

 MMsINC code: MMs01987762
Type: Neutral
Formula: C19H18FN3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H18FN3OS/c1-13-2-8-16(9-3-13)21-12-18(24)23-19-22-11-17(25-19)10-14-4-6-15(20)7-5-14/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)=80.3846 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: 0.0417865  Sterimol/B1: 3.52336  Sterimol/B2: 4.08258  Sterimol/B3: 4.26816
  Sterimol/B4: 4.44192  Sterimol/L: 20.2451 
 
 Surface and Volume Properties
  Accessible surface: 638.99  Positive charged surface: 370.645  Negative charged surface: 268.345  Volume: 331.125
  Hydrophobic surface: 549.39  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.