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


ASINEX-ZINC04276404

 MMsINC code: MMs00322459
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(C1CC(=O)N(C1=O)C1CCCCC1)c1ccccc1C(O)=O
InChI:   InChI=1/C17H19NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,21,22)/t14-/m1/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)=67.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.33147  SlogP: 2.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13067  Sterimol/B1: 2.39807  Sterimol/B2: 4.05574  Sterimol/B3: 4.40787
  Sterimol/B4: 6.83809  Sterimol/L: 15.1496 
 
 Surface and Volume Properties
  Accessible surface: 544.52  Positive charged surface: 347.324  Negative charged surface: 197.196  Volume: 303
  Hydrophobic surface: 388.139  Hydrophilic surface: 156.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00322460
ASINEX-ZINC04276404