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


PUBCHEM-ZINC05411109

 MMsINC code: MMs03260373
Type: Neutral
Formula: C7H15N3O2S
SMILES:   SCC(CCCN=C(N)N)C(O)=O
InChI:   InChI=1/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)/t5-/m1/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)=-13.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.282 g/mol  logS: -1.0554  SlogP: -0.3294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637627  Sterimol/B1: 3.03855  Sterimol/B2: 3.32715  Sterimol/B3: 3.91629
  Sterimol/B4: 5.11595  Sterimol/L: 12.5019 
 
 Surface and Volume Properties
  Accessible surface: 421.921  Positive charged surface: 295.868  Negative charged surface: 126.053  Volume: 189.25
  Hydrophobic surface: 148.928  Hydrophilic surface: 272.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.