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


ENAMINE-ZINC04922023

 MMsINC code: MMs01564442
Type: Neutral
Formula: C19H21N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)NN=C1CCN(CC1)C)C)-c1ccccc1
InChI:   InChI=1/C19H21N5OS/c1-13-16-12-17(18(25)21-20-14-8-10-23(2)11-9-14)26-19(16)24(22-13)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,25)

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)=118.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.477 g/mol  logS: -4.76477  SlogP: 3.20682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305815  Sterimol/B1: 2.12044  Sterimol/B2: 3.04424  Sterimol/B3: 3.62905
  Sterimol/B4: 10.1078  Sterimol/L: 17.5934 
 
 Surface and Volume Properties
  Accessible surface: 650.572  Positive charged surface: 404.221  Negative charged surface: 240.674  Volume: 346.5
  Hydrophobic surface: 572.244  Hydrophilic surface: 78.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01564443
ENAMINE-ZINC04922023