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


ENAMINE-ZINC06087468

 MMsINC code: MMs01655759
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(=O)NC1CCCC1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O3S/c1-13-6-8-14(9-7-13)16-11-29-19-18(16)20(27)25(12-22-19)10-17(26)24-21(28)23-15-4-2-3-5-15/h6-9,11-12,15H,2-5,10H2,1H3,(H2,23,24,26,28)

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)=49.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -6.20407  SlogP: 3.60752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371562  Sterimol/B1: 2.03708  Sterimol/B2: 3.35078  Sterimol/B3: 3.79782
  Sterimol/B4: 10.1896  Sterimol/L: 18.5351 
 
 Surface and Volume Properties
  Accessible surface: 687.836  Positive charged surface: 427.004  Negative charged surface: 260.832  Volume: 378
  Hydrophobic surface: 540.724  Hydrophilic surface: 147.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.