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


CHEMDIV-ZINC06806329

 MMsINC code: MMs01033653
Type: Neutral
Formula: C15H19N3O3S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCOC
InChI:   InChI=1/C15H19N3O3S/c1-20-7-4-16-14(19)11-2-3-12-13(10-11)22-15(17-12)18-5-8-21-9-6-18/h2-3,10H,4-9H2,1H3,(H,16,19)

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)=107.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -3.17939  SlogP: 1.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225299  Sterimol/B1: 2.19745  Sterimol/B2: 2.40761  Sterimol/B3: 3.80436
  Sterimol/B4: 6.21522  Sterimol/L: 18.4713 
 
 Surface and Volume Properties
  Accessible surface: 582.485  Positive charged surface: 438.067  Negative charged surface: 144.417  Volume: 297
  Hydrophobic surface: 486.285  Hydrophilic surface: 96.2
 
 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.