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


IBS-ZINC02206251

 MMsINC code: MMs01802561
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCCOC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O3S/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)/t21-/m1/s1

Download   format file 
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)=127.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.30332  SlogP: 4.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138563  Sterimol/B1: 3.49385  Sterimol/B2: 5.06681  Sterimol/B3: 5.07018
  Sterimol/B4: 7.44098  Sterimol/L: 16.2759 
 
 Surface and Volume Properties
  Accessible surface: 664.184  Positive charged surface: 437.491  Negative charged surface: 226.693  Volume: 386.375
  Hydrophobic surface: 468.827  Hydrophilic surface: 195.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.