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


NCID-ZINC01667095

 MMsINC code: MMs02303255
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)CC(O)=O)C(=O)N
InChI:   InChI=1/C11H12N2O4S/c12-11(17)18-6-9(14)13-8-3-1-7(2-4-8)5-10(15)16/h1-4H,5-6H2,(H2,12,17)(H,13,14)(H,15,16)

Download   format file 
Drug Similarity  |  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)=31.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -2.94424  SlogP: 1.06407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267603  Sterimol/B1: 2.51963  Sterimol/B2: 2.75143  Sterimol/B3: 3.50944
  Sterimol/B4: 5.17378  Sterimol/L: 17.6118 
 
 Surface and Volume Properties
  Accessible surface: 489.031  Positive charged surface: 292.148  Negative charged surface: 196.883  Volume: 231
  Hydrophobic surface: 205.063  Hydrophilic surface: 283.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02303256
NCID-ZINC01667095