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


NCID-ZINC05706782

MMsINC code: MMs02487537

Type: Ionized
Formula: C16H21N2O6S-
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)[O-])CO)C
InChI:   InChI=1/C16H22N2O6S/c1-25-8-7-12(14(20)17-13(9-19)15(21)22)18-16(23)24-10-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10H2,1H3,(H,17,20)(H,18,23)(H,21,22)/p-1/t12-,13+/m1/s1

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)=31.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.418 g/mol  logS: -3.0278  SlogP: -0.4721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686208  Sterimol/B1: 2.45638  Sterimol/B2: 3.71553  Sterimol/B3: 3.74502
  Sterimol/B4: 10.4582  Sterimol/L: 17.2937 
 
 Surface and Volume Properties
  Accessible surface: 648.977  Positive charged surface: 366.543  Negative charged surface: 282.435  Volume: 336.5
  Hydrophobic surface: 409.819  Hydrophilic surface: 239.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02487536
NCID-ZINC05706782