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


ASINEX-ZINC04103025

 MMsINC code: MMs00303636
Type: Neutral
Formula: C14H16N4O4S2
SMILES:   s1cc(nc1NC(=O)CSC=1NC(=O)C=C(N=1)C)CC(OCC)=O
InChI:   InChI=1/C14H16N4O4S2/c1-3-22-12(21)5-9-6-23-14(16-9)18-11(20)7-24-13-15-8(2)4-10(19)17-13/h4,6H,3,5,7H2,1-2H3,(H,15,17,19)(H,16,18,20)

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)=24.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.438 g/mol  logS: -4.41173  SlogP: 1.30997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016731  Sterimol/B1: 2.75634  Sterimol/B2: 2.82694  Sterimol/B3: 3.74167
  Sterimol/B4: 7.51821  Sterimol/L: 20.5518 
 
 Surface and Volume Properties
  Accessible surface: 638.5  Positive charged surface: 392.377  Negative charged surface: 246.122  Volume: 313
  Hydrophobic surface: 382.09  Hydrophilic surface: 256.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.