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


ENAMINE-ZINC04516620

 MMsINC code: MMs01545331
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CC(OC(C2)C)C)n1CC
InChI:   InChI=1/C16H22N4O2S2/c1-4-20-15(13-6-5-7-23-13)17-18-16(20)24-10-14(21)19-8-11(2)22-12(3)9-19/h5-7,11-12H,4,8-10H2,1-3H3/t11-,12-/m0/s1

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)=73.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -5.14843  SlogP: 3.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404408  Sterimol/B1: 2.49758  Sterimol/B2: 2.88387  Sterimol/B3: 4.46649
  Sterimol/B4: 6.83473  Sterimol/L: 19.4792 
 
 Surface and Volume Properties
  Accessible surface: 613.528  Positive charged surface: 379.417  Negative charged surface: 234.111  Volume: 337.25
  Hydrophobic surface: 444.019  Hydrophilic surface: 169.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.