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


ENAMINE-ZINC03534505

 MMsINC code: MMs01495561
Type: Ionized
Formula: C12H11NO5S-2
SMILES:   S(C(CC(=O)[O-])C(=O)[O-])CC(=O)Nc1ccccc1
InChI:   InChI=1/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t9-/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)=45.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.288 g/mol  logS: -2.97335  SlogP: -1.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339827  Sterimol/B1: 2.83274  Sterimol/B2: 3.11577  Sterimol/B3: 3.67256
  Sterimol/B4: 5.24384  Sterimol/L: 15.4576 
 
 Surface and Volume Properties
  Accessible surface: 471.803  Positive charged surface: 215.098  Negative charged surface: 256.705  Volume: 239.875
  Hydrophobic surface: 258.406  Hydrophilic surface: 213.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:  
   
Parent related molecule:


MMs01495560
ENAMINE-ZINC03534505