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


ENAMINE-ZINC02655663

 MMsINC code: MMs01278685
Type: Neutral
Formula: C19H24N4O3S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)N1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H24N4O3S/c1-12(24)22-8-10-23(11-9-22)16(25)7-6-15-20-18(26)17-13-4-2-3-5-14(13)27-19(17)21-15/h2-11H2,1H3,(H,20,21,26)

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)=52.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.29847  SlogP: 1.87114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177441  Sterimol/B1: 2.7829  Sterimol/B2: 3.38838  Sterimol/B3: 3.44519
  Sterimol/B4: 6.05972  Sterimol/L: 20.1199 
 
 Surface and Volume Properties
  Accessible surface: 647.305  Positive charged surface: 463.132  Negative charged surface: 184.173  Volume: 356.375
  Hydrophobic surface: 503.755  Hydrophilic surface: 143.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.