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


ENAMINE-ZINC03495251

 MMsINC code: MMs01473510
Type: Neutral
Formula: C18H18N2O7S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(cc1)C(OCCCC)=O)=O
InChI:   InChI=1/C18H18N2O7S/c1-2-3-10-26-17(22)12-4-6-13(7-5-12)19-15(21)11-27-18(23)14-8-9-16(28-14)20(24)25/h4-9H,2-3,10-11H2,1H3,(H,19,21)

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)=89.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.415 g/mol  logS: -6.09713  SlogP: 3.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128194  Sterimol/B1: 2.54376  Sterimol/B2: 4.08077  Sterimol/B3: 4.27144
  Sterimol/B4: 5.74784  Sterimol/L: 24.4859 
 
 Surface and Volume Properties
  Accessible surface: 700.37  Positive charged surface: 377.723  Negative charged surface: 322.647  Volume: 351.375
  Hydrophobic surface: 467.311  Hydrophilic surface: 233.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.