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


NCID-ZINC01727403

 MMsINC code: MMs02350979
Type: Neutral
Formula: C7H10N2O2S
SMILES:   s1cc(nc1CCN)C(OC)=O
InChI:   InChI=1/C7H10N2O2S/c1-11-7(10)5-4-12-6(9-5)2-3-8/h4H,2-3,8H2,1H3

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)=26.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -0.34737  SlogP: 0.43087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495423  Sterimol/B1: 2.55568  Sterimol/B2: 2.66697  Sterimol/B3: 2.91586
  Sterimol/B4: 6.02252  Sterimol/L: 12.5533 
 
 Surface and Volume Properties
  Accessible surface: 392.712  Positive charged surface: 272.529  Negative charged surface: 120.184  Volume: 166.875
  Hydrophobic surface: 271.053  Hydrophilic surface: 121.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02350980
NCID-ZINC01727403