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


NCID-ZINC01634745

 MMsINC code: MMs02278692
Type: Neutral
Formula: C8H12N2O4S
SMILES:   S(CC(N)C(O)=O)C1(CC(=O)NC1=O)C
InChI:   InChI=1/C8H12N2O4S/c1-8(2-5(11)10-7(8)14)15-3-4(9)6(12)13/h4H,2-3,9H2,1H3,(H,12,13)(H,10,11,14)/t4-,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)=31.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -1.18747  SlogP: -1.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134101  Sterimol/B1: 1.97066  Sterimol/B2: 3.32196  Sterimol/B3: 3.79903
  Sterimol/B4: 5.68837  Sterimol/L: 12.7423 
 
 Surface and Volume Properties
  Accessible surface: 409.795  Positive charged surface: 234.478  Negative charged surface: 175.316  Volume: 193.25
  Hydrophobic surface: 110.041  Hydrophilic surface: 299.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.