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


NCID-ZINC00046909

 MMsINC code: MMs02213262
Type: Neutral
Formula: C7H14N2OS2
SMILES:   S(N1CCOCC1)C(=S)N(C)C
InChI:   InChI=1/C7H14N2OS2/c1-8(2)7(11)12-9-3-5-10-6-4-9/h3-6H2,1-2H3

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)=76.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.334 g/mol  logS: -2.24121  SlogP: 0.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843803  Sterimol/B1: 2.87274  Sterimol/B2: 2.8843  Sterimol/B3: 3.7957
  Sterimol/B4: 4.53008  Sterimol/L: 12.0615 
 
 Surface and Volume Properties
  Accessible surface: 394.113  Positive charged surface: 316.435  Negative charged surface: 77.678  Volume: 192.375
  Hydrophobic surface: 332.533  Hydrophilic surface: 61.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.