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


PUBCHEM-ZINC06239024

 MMsINC code: MMs03630186
Type: Neutral
Formula: C22H30N4O5S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN1CCOCC1)NCCOC
InChI:   InChI=1/C22H30N4O5S/c1-28-7-2-23-22(32)26(4-3-25-5-8-29-9-6-25)15-17-12-16-13-19-20(31-11-10-30-19)14-18(16)24-21(17)27/h12-14H,2-11,15H2,1H3,(H,23,32)(H,24,27)

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)=116.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.571 g/mol  logS: -4.16777  SlogP: 0.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129426  Sterimol/B1: 2.90942  Sterimol/B2: 3.25211  Sterimol/B3: 6.58981
  Sterimol/B4: 9.07325  Sterimol/L: 18.2245 
 
 Surface and Volume Properties
  Accessible surface: 721.184  Positive charged surface: 573.453  Negative charged surface: 147.731  Volume: 429.75
  Hydrophobic surface: 578.87  Hydrophilic surface: 142.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03630187
PUBCHEM-ZINC06239024