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


ENAMINE-ZINC03426727

 MMsINC code: MMs01434973
Type: Neutral
Formula: C20H26N4O5S
SMILES:   S(=O)(=O)(NC(COC)C)c1ccc(NC(=O)C(NC(=O)N)Cc2ccccc2)cc1
InChI:   InChI=1/C20H26N4O5S/c1-14(13-29-2)24-30(27,28)17-10-8-16(9-11-17)22-19(25)18(23-20(21)26)12-15-6-4-3-5-7-15/h3-11,14,18,24H,12-13H2,1-2H3,(H,22,25)(H3,21,23,26)/t14-,18+/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)=63.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.517 g/mol  logS: -3.84395  SlogP: 1.21787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979598  Sterimol/B1: 2.57139  Sterimol/B2: 3.79402  Sterimol/B3: 6.08558
  Sterimol/B4: 6.13283  Sterimol/L: 19.11 
 
 Surface and Volume Properties
  Accessible surface: 719.808  Positive charged surface: 464.736  Negative charged surface: 255.073  Volume: 394.75
  Hydrophobic surface: 492.082  Hydrophilic surface: 227.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.