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


ENAMINE-ZINC03520801

 MMsINC code: MMs01488695
Type: Neutral
Formula: C10H12N2O4S
SMILES:   s1ccc(C)c1C(OC(C(=O)NC(=O)N)C)=O
InChI:   InChI=1/C10H12N2O4S/c1-5-3-4-17-7(5)9(14)16-6(2)8(13)12-10(11)15/h3-4,6H,1-2H3,(H3,11,12,13,15)/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)=25.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -2.56805  SlogP: 0.79672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566741  Sterimol/B1: 2.14406  Sterimol/B2: 2.57149  Sterimol/B3: 4.67352
  Sterimol/B4: 5.77448  Sterimol/L: 15.1005 
 
 Surface and Volume Properties
  Accessible surface: 468.801  Positive charged surface: 254.391  Negative charged surface: 214.41  Volume: 218.125
  Hydrophobic surface: 267.677  Hydrophilic surface: 201.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.