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


ENAMINE-ZINC03490743

 MMsINC code: MMs01471119
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(C(C(=O)Nc1ccc(N(C)C)cc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C19H20N4OS/c1-13(18(24)22-14-8-10-15(11-9-14)23(2)3)25-19-16-6-4-5-7-17(16)20-12-21-19/h4-13H,1-3H3,(H,22,24)/t13-/m1/s1

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)=103.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.71813  SlogP: 3.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144877  Sterimol/B1: 2.47179  Sterimol/B2: 2.70063  Sterimol/B3: 3.94838
  Sterimol/B4: 7.03568  Sterimol/L: 19.7645 
 
 Surface and Volume Properties
  Accessible surface: 627.503  Positive charged surface: 416.939  Negative charged surface: 204.876  Volume: 340.375
  Hydrophobic surface: 489.543  Hydrophilic surface: 137.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.