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


ASINEX-ZINC04600133

 MMsINC code: MMs00355096
Type: Neutral
Formula: C18H17NO5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C18H17NO5S/c1-24-18(23)14-12-8-4-5-9-13(12)25-16(14)19-15(20)10-6-2-3-7-11(10)17(21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)(H,21,22)

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)=89.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -4.75982  SlogP: 3.36394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541002  Sterimol/B1: 2.23762  Sterimol/B2: 3.19911  Sterimol/B3: 3.75221
  Sterimol/B4: 9.42502  Sterimol/L: 16.1301 
 
 Surface and Volume Properties
  Accessible surface: 593.198  Positive charged surface: 389.25  Negative charged surface: 203.949  Volume: 318.5
  Hydrophobic surface: 455.535  Hydrophilic surface: 137.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00355097
ASINEX-ZINC04600133