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


ASINEX-ZINC00100241

 MMsINC code: MMs00074798
Type: Neutral
Formula: C16H18N4O2S
SMILES:   s1c2c(nc1N1CCN(CC1)C1CC(=O)N(C)C1=O)cccc2
InChI:   InChI=1/C16H18N4O2S/c1-18-14(21)10-12(15(18)22)19-6-8-20(9-7-19)16-17-11-4-2-3-5-13(11)23-16/h2-5,12H,6-10H2,1H3/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)=106.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.13052  SlogP: 1.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562997  Sterimol/B1: 2.52742  Sterimol/B2: 2.66317  Sterimol/B3: 4.82556
  Sterimol/B4: 6.05452  Sterimol/L: 16.8157 
 
 Surface and Volume Properties
  Accessible surface: 547.504  Positive charged surface: 362.11  Negative charged surface: 185.393  Volume: 297.875
  Hydrophobic surface: 435.951  Hydrophilic surface: 111.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.