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


PUBCHEM-ZINC02548592

 MMsINC code: MMs02899345
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(CCC(Nc1nc(nc2c1cccc2)CCN1CCOCC1)C(O)=O)C
InChI:   InChI=1/C19H26N4O3S/c1-27-13-7-16(19(24)25)21-18-14-4-2-3-5-15(14)20-17(22-18)6-8-23-9-11-26-12-10-23/h2-5,16H,6-13H2,1H3,(H,24,25)(H,20,21,22)/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=81.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -3.48785  SlogP: 2.12267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116707  Sterimol/B1: 2.24806  Sterimol/B2: 3.01286  Sterimol/B3: 6.98457
  Sterimol/B4: 9.48302  Sterimol/L: 17.8003 
 
 Surface and Volume Properties
  Accessible surface: 685.19  Positive charged surface: 472.296  Negative charged surface: 207.715  Volume: 371.875
  Hydrophobic surface: 522.548  Hydrophilic surface: 162.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.