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


NCID-ZINC01607379

 MMsINC code: MMs02259180
Type: Neutral
Formula: C6H8N2O2S
SMILES:   S(CC1=CNC(=O)NC1=O)C
InChI:   InChI=1/C6H8N2O2S/c1-11-3-4-2-7-6(10)8-5(4)9/h2H,3H2,1H3,(H2,7,8,9,10)

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)=-15.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.41452  SlogP: 0.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047728  Sterimol/B1: 2.7177  Sterimol/B2: 3.25147  Sterimol/B3: 3.75449
  Sterimol/B4: 3.8519  Sterimol/L: 11.888 
 
 Surface and Volume Properties
  Accessible surface: 344.229  Positive charged surface: 191.009  Negative charged surface: 153.22  Volume: 146.375
  Hydrophobic surface: 149.979  Hydrophilic surface: 194.25
 
 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.