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


CHEMDIV-ZINC05026257

 MMsINC code: MMs00979917
Type: Ionized
Formula: C18H23N2O5S-
SMILES:   S(=O)(=O)(NC1CCCC1)c1cc2CCN(c2cc1)C(=O)CCCC(=O)[O-]
InChI:   InChI=1/C18H24N2O5S/c21-17(6-3-7-18(22)23)20-11-10-13-12-15(8-9-16(13)20)26(24,25)19-14-4-1-2-5-14/h8-9,12,14,19H,1-7,10-11H2,(H,22,23)/p-1

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)=24.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.457 g/mol  logS: -2.68065  SlogP: 0.71677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638252  Sterimol/B1: 3.11959  Sterimol/B2: 4.24941  Sterimol/B3: 5.09464
  Sterimol/B4: 5.53326  Sterimol/L: 20.0738 
 
 Surface and Volume Properties
  Accessible surface: 629.832  Positive charged surface: 395.827  Negative charged surface: 234.004  Volume: 344.125
  Hydrophobic surface: 429.885  Hydrophilic surface: 199.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00979916
CHEMDIV-ZINC05026257