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


PUBCHEM-ZINC01291697

 MMsINC code: MMs02795579
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1ccc(C)c1C1n2ncnc2NC(C)=C1C(OC1CCCCC1)=O
InChI:   InChI=1/C18H22N4O2S/c1-11-8-9-25-16(11)15-14(12(2)21-18-19-10-20-22(15)18)17(23)24-13-6-4-3-5-7-13/h8-10,13,15H,3-7H2,1-2H3,(H,19,20,21)/t15-/m0/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)=57.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.6271  SlogP: 3.90832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131279  Sterimol/B1: 2.5367  Sterimol/B2: 2.7067  Sterimol/B3: 6.14666
  Sterimol/B4: 8.51195  Sterimol/L: 15.8681 
 
 Surface and Volume Properties
  Accessible surface: 577.069  Positive charged surface: 374.092  Negative charged surface: 202.976  Volume: 336.875
  Hydrophobic surface: 450.712  Hydrophilic surface: 126.357
 
 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: no related molecules available.