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


ASINEX-ZINC00110084

 MMsINC code: MMs00076482
Type: Ionized
Formula: C10H10NO3S-
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C10H11NO3S/c12-9(8-4-2-6-15-8)11-5-1-3-7(11)10(13)14/h2,4,6-7H,1,3,5H2,(H,13,14)/p-1/t7-/m0/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)=47.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -2.04036  SlogP: 0.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133803  Sterimol/B1: 3.08209  Sterimol/B2: 4.07603  Sterimol/B3: 4.12137
  Sterimol/B4: 4.37966  Sterimol/L: 11.7611 
 
 Surface and Volume Properties
  Accessible surface: 404.273  Positive charged surface: 202.534  Negative charged surface: 201.739  Volume: 194.625
  Hydrophobic surface: 295.185  Hydrophilic surface: 109.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00076481
ASINEX-ZINC00110084