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


PUBCHEM-ZINC06158957

 MMsINC code: MMs03570042
Type: Neutral
Formula: C6H8N2O2S
SMILES:   S(C(=O)C)C1NC(=O)C=CN1
InChI:   InChI=1/C6H8N2O2S/c1-4(9)11-6-7-3-2-5(10)8-6/h2-3,6-7H,1H3,(H,8,10)/t6-/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)=-21.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -0.7745  SlogP: -0.2172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131656  Sterimol/B1: 2.40176  Sterimol/B2: 3.66884  Sterimol/B3: 3.71385
  Sterimol/B4: 3.89019  Sterimol/L: 11.1253 
 
 Surface and Volume Properties
  Accessible surface: 340.311  Positive charged surface: 188.287  Negative charged surface: 152.024  Volume: 147.25
  Hydrophobic surface: 177.563  Hydrophilic surface: 162.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.