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


ASINEX-ZINC03830509

 MMsINC code: MMs00290284
Type: Neutral
Formula: C16H16N2O6S2
SMILES:   s1cccc1CC(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15+/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)=90.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -3.62835  SlogP: 0.59227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262049  Sterimol/B1: 2.32053  Sterimol/B2: 2.92318  Sterimol/B3: 3.53439
  Sterimol/B4: 6.97037  Sterimol/L: 20.3212 
 
 Surface and Volume Properties
  Accessible surface: 634.43  Positive charged surface: 327.689  Negative charged surface: 280.689  Volume: 329.375
  Hydrophobic surface: 378.924  Hydrophilic surface: 255.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00290285
ASINEX-ZINC03830509