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


IBS-ZINC02227035

 MMsINC code: MMs01808896
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S(=O)(=O)(Nc1c2c([nH]c1C(O)=O)cccc2)CCC
InChI:   InChI=1/C12H14N2O4S/c1-2-7-19(17,18)14-10-8-5-3-4-6-9(8)13-11(10)12(15)16/h3-6,13-14H,2,7H2,1H3,(H,15,16)

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)=32.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -2.16406  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920825  Sterimol/B1: 2.26062  Sterimol/B2: 4.68838  Sterimol/B3: 5.02411
  Sterimol/B4: 6.15328  Sterimol/L: 13.1675 
 
 Surface and Volume Properties
  Accessible surface: 458.826  Positive charged surface: 249  Negative charged surface: 205.75  Volume: 237.75
  Hydrophobic surface: 243.946  Hydrophilic surface: 214.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs01808897
IBS-ZINC02227035