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


CHEMDIV-ZINC06746839

 MMsINC code: MMs01009576
Type: Neutral
Formula: C19H21N5O4S
SMILES:   S(=O)(=O)(N1CCC(Oc2ccc(-n3nnnc3)cc2)CC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H21N5O4S/c1-27-16-6-8-19(9-7-16)29(25,26)23-12-10-18(11-13-23)28-17-4-2-15(3-5-17)24-14-20-21-22-24/h2-9,14,18H,10-13H2,1H3

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)=84.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.474 g/mol  logS: -3.41437  SlogP: 1.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743413  Sterimol/B1: 2.43221  Sterimol/B2: 4.22018  Sterimol/B3: 4.46568
  Sterimol/B4: 8.18867  Sterimol/L: 19.2971 
 
 Surface and Volume Properties
  Accessible surface: 650.475  Positive charged surface: 371.939  Negative charged surface: 245.17  Volume: 365.5
  Hydrophobic surface: 526.888  Hydrophilic surface: 123.587
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.