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


ENAMINE-ZINC03403677

 MMsINC code: MMs01421362
Type: Neutral
Formula: C20H21N5O3S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)cc1)N
InChI:   InChI=1/C20H21N5O3S2/c1-28-14-8-6-13(7-9-14)10-11-22-18(27)15-4-2-3-5-16(15)23-17(26)12-29-20-25-24-19(21)30-20/h2-9H,10-12H2,1H3,(H2,21,24)(H,22,27)(H,23,26)

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)=91.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.552 g/mol  logS: -6.68942  SlogP: 2.83217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290411  Sterimol/B1: 2.40827  Sterimol/B2: 3.80268  Sterimol/B3: 4.79003
  Sterimol/B4: 11.326  Sterimol/L: 20.7494 
 
 Surface and Volume Properties
  Accessible surface: 753.305  Positive charged surface: 447.453  Negative charged surface: 305.852  Volume: 395.625
  Hydrophobic surface: 506.451  Hydrophilic surface: 246.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.