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


ENAMINE-ZINC06589019

 MMsINC code: MMs01680036
Type: Neutral
Formula: C19H19N5O3S
SMILES:   s1c2n(nc(c2cc1C(=O)NN1C(=O)C(NC1=O)(CC)C)C)-c1ccccc1
InChI:   InChI=1/C19H19N5O3S/c1-4-19(3)17(26)24(18(27)20-19)22-15(25)14-10-13-11(2)21-23(16(13)28-14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,20,27)(H,22,25)/t19-/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)=110.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -5.82822  SlogP: 2.76072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315392  Sterimol/B1: 3.78551  Sterimol/B2: 4.06028  Sterimol/B3: 4.30364
  Sterimol/B4: 7.31546  Sterimol/L: 18.8179 
 
 Surface and Volume Properties
  Accessible surface: 651.281  Positive charged surface: 338.986  Negative charged surface: 306.614  Volume: 356.875
  Hydrophobic surface: 464.238  Hydrophilic surface: 187.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.