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


PUBCHEM-ZINC01614143

 MMsINC code: MMs02816326
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S=C1NC(=O)N(C=C1C)C1OC(C=C1)CO
InChI:   InChI=1/C10H12N2O3S/c1-6-4-12(10(14)11-9(6)16)8-3-2-7(5-13)15-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,16)/t7-,8-/m0/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)=22.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -2.05278  SlogP: 0.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830471  Sterimol/B1: 2.13921  Sterimol/B2: 3.1308  Sterimol/B3: 3.29065
  Sterimol/B4: 6.37158  Sterimol/L: 13.519 
 
 Surface and Volume Properties
  Accessible surface: 432.147  Positive charged surface: 248.945  Negative charged surface: 183.202  Volume: 209.5
  Hydrophobic surface: 206.734  Hydrophilic surface: 225.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.