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


ENAMINE-ZINC05017349

 MMsINC code: MMs01575159
Type: Neutral
Formula: C11H14N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NCCC)[nH]n1
InChI:   InChI=1/C11H14N4OS2/c1-2-5-12-9(16)7-18-11-13-10(14-15-11)8-4-3-6-17-8/h3-4,6H,2,5,7H2,1H3,(H,12,16)(H,13,14,15)

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)=32.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.392 g/mol  logS: -4.61628  SlogP: 2.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932105  Sterimol/B1: 2.37582  Sterimol/B2: 2.37608  Sterimol/B3: 4.24427
  Sterimol/B4: 6.10721  Sterimol/L: 17.5511 
 
 Surface and Volume Properties
  Accessible surface: 533.528  Positive charged surface: 310.84  Negative charged surface: 222.688  Volume: 253.875
  Hydrophobic surface: 343.013  Hydrophilic surface: 190.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.