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


ENAMINE-ZINC05101625

 MMsINC code: MMs01585509
Type: Neutral
Formula: C9H12N2OS2
SMILES:   s1cc(nc1SCC(=O)NC1CC1)C
InChI:   InChI=1/C9H12N2OS2/c1-6-4-13-9(10-6)14-5-8(12)11-7-2-3-7/h4,7H,2-3,5H2,1H3,(H,11,12)

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)=33.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.34 g/mol  logS: -2.91599  SlogP: 1.82222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225797  Sterimol/B1: 2.73058  Sterimol/B2: 2.92623  Sterimol/B3: 3.19157
  Sterimol/B4: 4.03411  Sterimol/L: 15.6545 
 
 Surface and Volume Properties
  Accessible surface: 453.783  Positive charged surface: 253.545  Negative charged surface: 200.238  Volume: 209.25
  Hydrophobic surface: 298.239  Hydrophilic surface: 155.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.