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


ASINEX-ZINC04968596

 MMsINC code: MMs00417604
Type: Neutral
Formula: C13H21N3OS
SMILES:   s1c(cnc1NC(=O)C(N1CCC(CC1)C)C)C
InChI:   InChI=1/C13H21N3OS/c1-9-4-6-16(7-5-9)11(3)12(17)15-13-14-8-10(2)18-13/h8-9,11H,4-7H2,1-3H3,(H,14,15,17)/t11-/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)=57.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.397 g/mol  logS: -2.8662  SlogP: 2.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439518  Sterimol/B1: 3.09213  Sterimol/B2: 3.27579  Sterimol/B3: 3.28588
  Sterimol/B4: 5.20417  Sterimol/L: 16.6483 
 
 Surface and Volume Properties
  Accessible surface: 509.917  Positive charged surface: 362.976  Negative charged surface: 146.941  Volume: 263.375
  Hydrophobic surface: 414.607  Hydrophilic surface: 95.31
 
 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


MMs00417605
ASINEX-ZINC04968596