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


PUBCHEM-ZINC02598890

 MMsINC code: MMs02905660
Type: Ionized
Formula: C11H12NO4S-
SMILES:   S(=O)(=O)(N1CCC1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H13NO4S/c1-8-2-4-9(5-3-8)17(15,16)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1/t10-/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)=35.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -2.37926  SlogP: -0.49208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122966  Sterimol/B1: 3.21458  Sterimol/B2: 4.17683  Sterimol/B3: 4.60071
  Sterimol/B4: 5.0498  Sterimol/L: 12.8412 
 
 Surface and Volume Properties
  Accessible surface: 439.656  Positive charged surface: 147.488  Negative charged surface: 192.385  Volume: 221.75
  Hydrophobic surface: 297.321  Hydrophilic surface: 142.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02905659
PUBCHEM-ZINC02598890