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


ASINEX-ZINC05017990

 MMsINC code: MMs00437018
Type: Ionized
Formula: C11H16N2O4S-2
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)/p-2/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)=26.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -2.68661  SlogP: -1.9583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646717  Sterimol/B1: 2.6547  Sterimol/B2: 4.42883  Sterimol/B3: 4.44712
  Sterimol/B4: 4.549  Sterimol/L: 13.9248 
 
 Surface and Volume Properties
  Accessible surface: 485.567  Positive charged surface: 272.437  Negative charged surface: 213.13  Volume: 242.5
  Hydrophobic surface: 257.284  Hydrophilic surface: 228.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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:  
   
Parent related molecule:


MMs00437017
ASINEX-ZINC05017990