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


PUBCHEM-ZINC02926876

 MMsINC code: MMs02960863
Type: Neutral
Formula: C19H22N4O2S
SMILES:   s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCCCOC
InChI:   InChI=1/C19H22N4O2S/c1-13-15-17(23(2)14-8-5-4-6-9-14)21-12-22-19(15)26-16(13)18(24)20-10-7-11-25-3/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,20,24)

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)=93.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.41913  SlogP: 3.53392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698518  Sterimol/B1: 3.13958  Sterimol/B2: 4.54381  Sterimol/B3: 5.68857
  Sterimol/B4: 6.60474  Sterimol/L: 18.3611 
 
 Surface and Volume Properties
  Accessible surface: 635.086  Positive charged surface: 440.684  Negative charged surface: 192.994  Volume: 352.75
  Hydrophobic surface: 520.9  Hydrophilic surface: 114.186
 
 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.