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


ENAMINE-ZINC04251975

 MMsINC code: MMs01537217
Type: Neutral
Formula: C19H19N5OS2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C(Sc1nc(cn1N)-c1ccccc1)C
InChI:   InChI=1/C19H19N5OS2/c1-10-11(2)26-18-15(10)17(25)22-16(23-18)12(3)27-19-21-14(9-24(19)20)13-7-5-4-6-8-13/h4-9,12H,20H2,1-3H3,(H,22,23,25)/t12-/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)=61.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -7.35434  SlogP: 3.89644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195175  Sterimol/B1: 3.17057  Sterimol/B2: 3.53097  Sterimol/B3: 5.01785
  Sterimol/B4: 6.21459  Sterimol/L: 19.6125 
 
 Surface and Volume Properties
  Accessible surface: 654.011  Positive charged surface: 358.967  Negative charged surface: 295.043  Volume: 359.125
  Hydrophobic surface: 456.489  Hydrophilic surface: 197.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.