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


CHEMDIV-ZINC04927840

 MMsINC code: MMs00968896
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(CC(=O)NCCCOC)c1nc([nH]c1-c1ccccc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C23H27N3O3S/c1-3-29-19-12-10-18(11-13-19)22-25-21(17-8-5-4-6-9-17)23(26-22)30-16-20(27)24-14-7-15-28-2/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,24,27)(H,25,26)

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)=71.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -7.29717  SlogP: 4.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134345  Sterimol/B1: 2.06934  Sterimol/B2: 2.95576  Sterimol/B3: 3.02014
  Sterimol/B4: 14.0625  Sterimol/L: 22.6196 
 
 Surface and Volume Properties
  Accessible surface: 793.245  Positive charged surface: 548.177  Negative charged surface: 245.068  Volume: 419.375
  Hydrophobic surface: 654.914  Hydrophilic surface: 138.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.