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


ASINEX-ZINC00207373

 MMsINC code: MMs00092397
Type: Neutral
Formula: C13H15NO4S
SMILES:   S1CC(N(C(=O)C)C1c1ccc(OC)cc1)C(O)=O
InChI:   InChI=1/C13H15NO4S/c1-8(15)14-11(13(16)17)7-19-12(14)9-3-5-10(18-2)6-4-9/h3-6,11-12H,7H2,1-2H3,(H,16,17)/t11-,12+/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)=84.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.50005  SlogP: 1.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134533  Sterimol/B1: 2.39837  Sterimol/B2: 2.55294  Sterimol/B3: 5.16941
  Sterimol/B4: 6.34885  Sterimol/L: 13.4384 
 
 Surface and Volume Properties
  Accessible surface: 471.129  Positive charged surface: 305.899  Negative charged surface: 165.231  Volume: 249.625
  Hydrophobic surface: 327.639  Hydrophilic surface: 143.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00092398
ASINEX-ZINC00207373