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


ENAMINE-ZINC02726111

 MMsINC code: MMs01286611
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(nc1)NCC1Oc2c(OC1)cccc2
InChI:   InChI=1/C22H23N3O4S/c1-2-25(17-8-4-3-5-9-17)30(26,27)19-12-13-22(24-15-19)23-14-18-16-28-20-10-6-7-11-21(20)29-18/h3-13,15,18H,2,14,16H2,1H3,(H,23,24)/t18-/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)=90.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.34303  SlogP: 3.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349318  Sterimol/B1: 2.21947  Sterimol/B2: 2.61709  Sterimol/B3: 6.21565
  Sterimol/B4: 7.07627  Sterimol/L: 21.15 
 
 Surface and Volume Properties
  Accessible surface: 688.08  Positive charged surface: 412.862  Negative charged surface: 275.218  Volume: 391.25
  Hydrophobic surface: 553.371  Hydrophilic surface: 134.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.