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


CHEMBRIDGE-ZINC00312086

 MMsINC code: MMs00606661
Type: Neutral
Formula: C11H12N2O3S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)NC(=O)CC
InChI:   InChI=1/C11H12N2O3S/c1-2-9(14)13-11(17)12-8-5-3-7(4-6-8)10(15)16/h3-6H,2H2,1H3,(H,15,16)(H2,12,13,14,17)

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)=90.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -3.22899  SlogP: 1.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206058  Sterimol/B1: 2.70514  Sterimol/B2: 2.75126  Sterimol/B3: 3.08763
  Sterimol/B4: 4.97792  Sterimol/L: 16.1189 
 
 Surface and Volume Properties
  Accessible surface: 467.722  Positive charged surface: 276.522  Negative charged surface: 191.2  Volume: 221.125
  Hydrophobic surface: 234.757  Hydrophilic surface: 232.965
 
 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


MMs00606662
CHEMBRIDGE-ZINC00312086