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


PUBCHEM-ZINC06564848

 MMsINC code: MMs03799300
Type: Neutral
Formula: C8H14N4S2
SMILES:   S(NCCc1[nH]cnc1)C(=S)N(C)C
InChI:   InChI=1/C8H14N4S2/c1-12(2)8(13)14-11-4-3-7-5-9-6-10-7/h5-6,11H,3-4H2,1-2H3,(H,9,10)

Download   format file 
Drug Similarity  |  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)=52.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.36 g/mol  logS: -2.46066  SlogP: 1.03647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434994  Sterimol/B1: 3.01286  Sterimol/B2: 3.5772  Sterimol/B3: 3.65824
  Sterimol/B4: 4.3051  Sterimol/L: 15.5622 
 
 Surface and Volume Properties
  Accessible surface: 456.891  Positive charged surface: 352.461  Negative charged surface: 104.43  Volume: 216.25
  Hydrophobic surface: 340.08  Hydrophilic surface: 116.811
 
 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


MMs03799301
PUBCHEM-ZINC06564848