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


ASINEX-ZINC02478028

 MMsINC code: MMs00272580
Type: Ionized
Formula: C11H13N2O4S-
SMILES:   S(CCC(NC(=O)c1cc([O-])c[nH+]c1)C(=O)[O-])C
InChI:   InChI=1/C11H14N2O4S/c1-18-3-2-9(11(16)17)13-10(15)7-4-8(14)6-12-5-7/h4-6,9,14H,2-3H2,1H3,(H,13,15)(H,16,17)/p-1/t9-/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)=34.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -1.59692  SlogP: -0.7541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139023  Sterimol/B1: 2.13344  Sterimol/B2: 4.00684  Sterimol/B3: 4.61102
  Sterimol/B4: 8.63361  Sterimol/L: 13.1523 
 
 Surface and Volume Properties
  Accessible surface: 484.394  Positive charged surface: 264.747  Negative charged surface: 219.647  Volume: 238.125
  Hydrophobic surface: 221.124  Hydrophilic surface: 263.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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:


MMs00272579
ASINEX-ZINC02478028