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


CHEMDIV-ZINC03910192

 MMsINC code: MMs00920745
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)NCCCOC(C)C
InChI:   InChI=1/C17H19N3O3S/c1-11(2)23-9-5-7-18-15(21)13-10-12-16(24-13)19-14-6-3-4-8-20(14)17(12)22/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,18,21)

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)=42.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -4.27558  SlogP: 2.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138731  Sterimol/B1: 2.06147  Sterimol/B2: 4.17125  Sterimol/B3: 4.54721
  Sterimol/B4: 4.58438  Sterimol/L: 21.397 
 
 Surface and Volume Properties
  Accessible surface: 620.804  Positive charged surface: 363.727  Negative charged surface: 257.077  Volume: 317.25
  Hydrophobic surface: 464.674  Hydrophilic surface: 156.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.