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


ENAMINE-ZINC03208299

 MMsINC code: MMs01306753
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C20H21N3O4S2/c1-27-15-8-9-17-18(13-15)28-20(21-17)22-19(24)14-6-5-7-16(12-14)29(25,26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,22,24)

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)=62.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.35981  SlogP: 3.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238951  Sterimol/B1: 3.42658  Sterimol/B2: 3.44731  Sterimol/B3: 4.27849
  Sterimol/B4: 7.75012  Sterimol/L: 21.3005 
 
 Surface and Volume Properties
  Accessible surface: 687.867  Positive charged surface: 422.469  Negative charged surface: 265.398  Volume: 376.875
  Hydrophobic surface: 552.945  Hydrophilic surface: 134.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.