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


PUBCHEM-ZINC05509069

 MMsINC code: MMs03291141
Type: Neutral
Formula: C6H12N2S2
SMILES:   S1C(CSC1=N)CN(C)C
InChI:   InChI=1/C6H12N2S2/c1-8(2)3-5-4-9-6(7)10-5/h5,7H,3-4H2,1-2H3/b7-6+/t5-/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)=25.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.308 g/mol  logS: -2.26506  SlogP: 1.33137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159807  Sterimol/B1: 2.31794  Sterimol/B2: 2.62301  Sterimol/B3: 3.76961
  Sterimol/B4: 5.07574  Sterimol/L: 10.9005 
 
 Surface and Volume Properties
  Accessible surface: 362.557  Positive charged surface: 254.185  Negative charged surface: 108.372  Volume: 165.25
  Hydrophobic surface: 213.077  Hydrophilic surface: 149.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03291142
PUBCHEM-ZINC05509069