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


ASINEX-ZINC01800981

 MMsINC code: MMs00257864
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(N2CCOCC2)cc1)c1ncccc1C(O)=O
InChI:   InChI=1/C20H19N3O5S/c24-17-12-16(29-18-15(20(26)27)2-1-7-21-18)19(25)23(17)14-5-3-13(4-6-14)22-8-10-28-11-9-22/h1-7,16H,8-12H2,(H,26,27)/t16-/m0/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)=169.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -3.9562  SlogP: 2.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707733  Sterimol/B1: 2.42498  Sterimol/B2: 2.83634  Sterimol/B3: 5.8186
  Sterimol/B4: 8.05402  Sterimol/L: 17.9778 
 
 Surface and Volume Properties
  Accessible surface: 641.568  Positive charged surface: 434.214  Negative charged surface: 207.354  Volume: 360.625
  Hydrophobic surface: 446.021  Hydrophilic surface: 195.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00257865
ASINEX-ZINC01800981