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


CHEMDIV-ZINC06798598

 MMsINC code: MMs01026940
Type: Neutral
Formula: C16H19N5O3S
SMILES:   s1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCCCOCC
InChI:   InChI=1/C16H19N5O3S/c1-2-24-7-4-6-17-15(22)10-20-16(23)13-9-12(14-5-3-8-25-14)19-21(13)11-18-20/h3,5,8-9,11H,2,4,6-7,10H2,1H3,(H,17,22)

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)=71.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -3.40903  SlogP: 1.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265765  Sterimol/B1: 3.45277  Sterimol/B2: 3.45839  Sterimol/B3: 3.71419
  Sterimol/B4: 5.18924  Sterimol/L: 22.9796 
 
 Surface and Volume Properties
  Accessible surface: 653.996  Positive charged surface: 422.303  Negative charged surface: 231.693  Volume: 329.875
  Hydrophobic surface: 466.912  Hydrophilic surface: 187.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.