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


ENAMINE-ZINC05017356

 MMsINC code: MMs01575162
Type: Neutral
Formula: C14H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCCCC2C)[nH]n1
InChI:   InChI=1/C14H18N4OS2/c1-10-5-2-3-7-18(10)12(19)9-21-14-15-13(16-17-14)11-6-4-8-20-11/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,15,16,17)/t10-/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)=68.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.457 g/mol  logS: -5.06267  SlogP: 3.0263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024972  Sterimol/B1: 3.10196  Sterimol/B2: 3.15626  Sterimol/B3: 3.5766
  Sterimol/B4: 6.70875  Sterimol/L: 16.5246 
 
 Surface and Volume Properties
  Accessible surface: 557.816  Positive charged surface: 344.411  Negative charged surface: 213.405  Volume: 293.375
  Hydrophobic surface: 403.51  Hydrophilic surface: 154.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.