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


APOLLO-ZINC01608950

 MMsINC code: MMs00049602
Type: Neutral
Formula: C6H12N2O2S
SMILES:   S(CCC(=O)N)CCC(=O)N
InChI:   InChI=1/C6H12N2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)

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)=-2.46384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.24 g/mol  logS: -0.90338  SlogP: -0.5296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215814  Sterimol/B1: 2.37507  Sterimol/B2: 2.37547  Sterimol/B3: 2.50259
  Sterimol/B4: 3.88436  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 389.114  Positive charged surface: 269.215  Negative charged surface: 119.899  Volume: 162.75
  Hydrophobic surface: 139.058  Hydrophilic surface: 250.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.