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


ENAMINE-ZINC03242760

 MMsINC code: MMs01325841
Type: Tautomer
Formula: C19H22N6O3S
SMILES:   S=C1OC(=NN1CN1CCN(CC1)c1ncccn1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H22N6O3S/c1-26-15-5-4-14(12-16(15)27-2)17-22-25(19(29)28-17)13-23-8-10-24(11-9-23)18-20-6-3-7-21-18/h3-7,12H,8-11,13H2,1-2H3

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)=145.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.49 g/mol  logS: -4.87919  SlogP: 1.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677335  Sterimol/B1: 2.11733  Sterimol/B2: 3.27409  Sterimol/B3: 4.92843
  Sterimol/B4: 10.3382  Sterimol/L: 18.1837 
 
 Surface and Volume Properties
  Accessible surface: 706.967  Positive charged surface: 532.49  Negative charged surface: 174.476  Volume: 377.625
  Hydrophobic surface: 539.848  Hydrophilic surface: 167.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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:  
   
Parent related molecule:


MMs01325840
ENAMINE-ZINC03242760