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


ENAMINE-ZINC03417368

 MMsINC code: MMs01429720
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1ccccc1C(=O)NCC1OCCC1
InChI:   InChI=1/C21H22N2O5S/c24-20(23-14-7-8-17-18(10-14)28-13-27-17)12-29-19-6-2-1-5-16(19)21(25)22-11-15-4-3-9-26-15/h1-2,5-8,10,15H,3-4,9,11-13H2,(H,22,25)(H,23,24)/t15-/m0/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)=126.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.19896  SlogP: 3.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135468  Sterimol/B1: 2.73359  Sterimol/B2: 3.13634  Sterimol/B3: 3.30063
  Sterimol/B4: 8.98025  Sterimol/L: 21.9711 
 
 Surface and Volume Properties
  Accessible surface: 705.415  Positive charged surface: 476.549  Negative charged surface: 228.867  Volume: 376.625
  Hydrophobic surface: 541.958  Hydrophilic surface: 163.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.