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


TOSLAB-ZINC05274802

 MMsINC code: MMs03949841
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc\2c(N(C)C(=O)/C/2=C\c2cc(n(C)c2C)C)cc
1
InChI:   InChI=1/C21H25N3O4S/c1-14-11-16(15(2)22(14)3)12-19-18-13-17(5-6-20(18)23(4)21(19)25)29(26,27)24-7-9-28-10-8-24/h5-6,11-13H,7-10H2,1-4H3/b19-12-

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)=96.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.05574  SlogP: 2.53904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382059  Sterimol/B1: 3.62329  Sterimol/B2: 4.1026  Sterimol/B3: 5.80343
  Sterimol/B4: 5.87783  Sterimol/L: 18.1829 
 
 Surface and Volume Properties
  Accessible surface: 670.851  Positive charged surface: 475.338  Negative charged surface: 195.513  Volume: 387.625
  Hydrophobic surface: 568.081  Hydrophilic surface: 102.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.