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


PUBCHEM-ZINC05699055

 MMsINC code: MMs03352342
Type: Ionized
Formula: C7H18N5S2+
SMILES:   S(CC[NH+](CCSC(N)=N)C)C(N)=N
InChI:   InChI=1/C7H17N5S2/c1-12(2-4-13-6(8)9)3-5-14-7(10)11/h2-5H2,1H3,(H3,8,9)(H3,10,11)/p+1

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)=-32.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.388 g/mol  logS: -2.51836  SlogP: -1.24556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606465  Sterimol/B1: 2.3446  Sterimol/B2: 2.49074  Sterimol/B3: 4.16204
  Sterimol/B4: 5.55016  Sterimol/L: 16.5943 
 
 Surface and Volume Properties
  Accessible surface: 483.203  Positive charged surface: 344.229  Negative charged surface: 138.973  Volume: 226.125
  Hydrophobic surface: 133.95  Hydrophilic surface: 349.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03352341
PUBCHEM-ZINC05699055