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


ASINEX-ZINC00110087

 MMsINC code: MMs00076485
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-/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)=47.1303 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: 0.134012  Sterimol/B1: 3.08645  Sterimol/B2: 4.07406  Sterimol/B3: 4.12006
  Sterimol/B4: 4.3837  Sterimol/L: 11.7599 
 
 Surface and Volume Properties
  Accessible surface: 402.876  Positive charged surface: 201.645  Negative charged surface: 201.231  Volume: 194.875
  Hydrophobic surface: 294.092  Hydrophilic surface: 108.784
 
 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:


MMs00076484
ASINEX-ZINC00110087