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


ASINEX-ZINC05017990

 MMsINC code: MMs00437017
Type: Neutral
Formula: C11H18N2O4S
SMILES:   S=C(NC1CCCCC1)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C11H18N2O4S/c14-9(15)6-8(10(16)17)13-11(18)12-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)/t8-/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)=20.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.341 g/mol  logS: -2.16571  SlogP: 0.7111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532276  Sterimol/B1: 2.79509  Sterimol/B2: 4.06015  Sterimol/B3: 4.795
  Sterimol/B4: 4.88145  Sterimol/L: 14.0847 
 
 Surface and Volume Properties
  Accessible surface: 489.276  Positive charged surface: 320.119  Negative charged surface: 169.157  Volume: 248
  Hydrophobic surface: 247.946  Hydrophilic surface: 241.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs00437018
ASINEX-ZINC05017990