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


ASINEX-ZINC04027991

MMsINC code: MMs00297390

Type: Neutral
Formula: C13H16N2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)CCCC(O)=O)C(C(O)=O)=C(C1)C
InChI:   InChI=1/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/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)=69.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -1.54559  SlogP: -0.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667625  Sterimol/B1: 2.5347  Sterimol/B2: 3.29527  Sterimol/B3: 5.00035
  Sterimol/B4: 5.54389  Sterimol/L: 17.4797 
 
 Surface and Volume Properties
  Accessible surface: 543.858  Positive charged surface: 314.659  Negative charged surface: 194.047  Volume: 275.25
  Hydrophobic surface: 243.131  Hydrophilic surface: 300.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00297391
ASINEX-ZINC04027991